GENERAL INFO

Title: difenzoquat_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379854
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -767.063156764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.5999 -0.0000 5.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1412 -103.1390 -114.4811 0.0002 0.0531 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -767.063156764 Eh
Zero-point correction 0.286891 Eh
Thermal correction to Energy 0.303168 Eh
Thermal correction to Enthalpy 0.304112 Eh
Thermal correction to Gibbs Free Energy 0.242117 Eh
Sum of electronic and zero-point Energies -766.776266 Eh
Sum of electronic and thermal Energies -766.759989 Eh
Sum of electronic and thermal Enthalpies -766.759045 Eh
Sum of electronic and thermal Free Energies -766.821040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.5999 -0.0000 5.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1412 -103.1390 -114.4811 0.0002 0.0531 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -767.063156764 Eh

Energy Value Units
HF -767.0631568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.5999 -0.0000 5.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1412 -103.1390 -114.4811 0.0002 0.0531 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -767.063156764 Eh

Energy Value Units
HF -767.0631568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.5999 -0.0000 5.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1412 -103.1390 -114.4811 0.0002 0.0531 -0.0001

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -767.116994656 Eh

Energy Value Units
HF -767.1169947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.5249 -0.0000 5.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7147 -103.3439 -114.1775 0.0002 0.0572 -0.0001

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