GENERAL INFO

Title: 000279227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrNO3
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: -833.485455075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2657 -3.2879 -2.7643 4.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5465 -122.4698 -121.8221 13.5341 2.2716 2.0236

JOB |

Energies

Energy Value Units
SCF Done: -833.485525937 Eh
Zero-point correction 0.232528 Eh
Thermal correction to Energy 0.248616 Eh
Thermal correction to Enthalpy 0.249561 Eh
Thermal correction to Gibbs Free Energy 0.187060 Eh
Sum of electronic and zero-point Energies -833.252998 Eh
Sum of electronic and thermal Energies -833.236910 Eh
Sum of electronic and thermal Enthalpies -833.235965 Eh
Sum of electronic and thermal Free Energies -833.298466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5513 2.4831 -2.4183 4.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2929 -113.2569 -121.9610 -8.8242 2.3151 -3.4219

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