GENERAL INFO

Title: 000286444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNO3
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: -832.167714083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8876 2.2569 -2.7984 7.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4486 -118.8822 -113.8733 -7.7517 -1.5211 -1.8359

JOB |

Energies

Energy Value Units
SCF Done: -832.167746689 Eh
Zero-point correction 0.206782 Eh
Thermal correction to Energy 0.223341 Eh
Thermal correction to Enthalpy 0.224285 Eh
Thermal correction to Gibbs Free Energy 0.158861 Eh
Sum of electronic and zero-point Energies -831.960965 Eh
Sum of electronic and thermal Energies -831.944406 Eh
Sum of electronic and thermal Enthalpies -831.943462 Eh
Sum of electronic and thermal Free Energies -832.008886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2855 -0.0970 2.6984 7.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5223 -120.9549 -113.9005 12.3100 -5.0006 0.9689

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