GENERAL INFO

Title: 000250584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14BrNO2
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: -607.277182085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0375 -3.5725 -3.6650 7.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7384 -100.6816 -89.9058 6.7490 6.4786 -3.1283

JOB |

Energies

Energy Value Units
SCF Done: -607.277082448 Eh
Zero-point correction 0.227370 Eh
Thermal correction to Energy 0.240858 Eh
Thermal correction to Enthalpy 0.241802 Eh
Thermal correction to Gibbs Free Energy 0.184793 Eh
Sum of electronic and zero-point Energies -607.049712 Eh
Sum of electronic and thermal Energies -607.036225 Eh
Sum of electronic and thermal Enthalpies -607.035281 Eh
Sum of electronic and thermal Free Energies -607.092290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2486 -4.0748 4.1131 7.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8671 -105.3728 -90.6746 -4.9809 3.3570 7.5695

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