GENERAL INFO

Title: propamocarb_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398459
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H20N2O2
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: -615.186831436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7777 2.7582 -0.1924 3.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9789 -88.7951 -84.1156 -4.9557 -0.2765 1.5406

JOB |

Energies

Energy Value Units
SCF Done: -615.186831436 Eh
Zero-point correction 0.295340 Eh
Thermal correction to Energy 0.310858 Eh
Thermal correction to Enthalpy 0.311802 Eh
Thermal correction to Gibbs Free Energy 0.251019 Eh
Sum of electronic and zero-point Energies -614.891491 Eh
Sum of electronic and thermal Energies -614.875973 Eh
Sum of electronic and thermal Enthalpies -614.875029 Eh
Sum of electronic and thermal Free Energies -614.935812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7777 2.7582 -0.1924 3.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9789 -88.7951 -84.1156 -4.9557 -0.2765 1.5406

JOB |

Energies

Energy Value Units
SCF Done: -615.186831436 Eh

Energy Value Units
HF -615.1868314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7777 2.7582 -0.1924 3.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9789 -88.7951 -84.1156 -4.9557 -0.2765 1.5406

JOB |

Energies

Energy Value Units
SCF Done: -615.186831436 Eh

Energy Value Units
HF -615.1868314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7777 2.7582 -0.1924 3.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9789 -88.7951 -84.1156 -4.9557 -0.2765 1.5406

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -615.226937211 Eh

Energy Value Units
HF -615.2269372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7528 2.7353 -0.2551 3.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2439 -88.6525 -83.8441 -4.9586 -0.2204 1.5416

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