GENERAL INFO

Title: 000070657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Br 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -609.396602626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0649 -0.1461 0.4169 4.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0378 -94.3521 -102.6947 2.9731 -1.6567 0.1129

JOB |

Energies

Energy Value Units
SCF Done: -609.396602995 Eh
Zero-point correction 0.255459 Eh
Thermal correction to Energy 0.269627 Eh
Thermal correction to Enthalpy 0.270571 Eh
Thermal correction to Gibbs Free Energy 0.211309 Eh
Sum of electronic and zero-point Energies -609.141144 Eh
Sum of electronic and thermal Energies -609.126976 Eh
Sum of electronic and thermal Enthalpies -609.126032 Eh
Sum of electronic and thermal Free Energies -609.185294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0432 -0.4055 0.4516 4.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4658 -94.2315 -102.5726 2.4019 -1.9026 0.7876

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