GENERAL INFO

Title: bromobutide_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379883
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22BrNO
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: -3289.24461517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7271 1.1948 2.1406 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9855 -122.0488 -127.4726 2.1852 -1.6007 3.7735

JOB |

Energies

Energy Value Units
SCF Done: -3289.24461517 Eh
Zero-point correction 0.342446 Eh
Thermal correction to Energy 0.361860 Eh
Thermal correction to Enthalpy 0.362804 Eh
Thermal correction to Gibbs Free Energy 0.293539 Eh
Sum of electronic and zero-point Energies -3288.902170 Eh
Sum of electronic and thermal Energies -3288.882755 Eh
Sum of electronic and thermal Enthalpies -3288.881811 Eh
Sum of electronic and thermal Free Energies -3288.951076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7271 1.1948 2.1406 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9855 -122.0488 -127.4726 2.1852 -1.6007 3.7735

JOB |

Energies

Energy Value Units
SCF Done: -3289.24461517 Eh

Energy Value Units
HF -3289.2446152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7271 1.1948 2.1406 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9855 -122.0488 -127.4726 2.1852 -1.6007 3.7735

JOB |

Energies

Energy Value Units
SCF Done: -3289.24461517 Eh

Energy Value Units
HF -3289.2446152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7271 1.1948 2.1406 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9855 -122.0488 -127.4726 2.1852 -1.6007 3.7735

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.29347195 Eh

Energy Value Units
HF -3289.293472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7361 1.1795 2.1053 2.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0312 -122.1119 -127.1370 2.1293 -1.6804 3.7753

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