GENERAL INFO

Title: 000255025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO
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: -721.253955763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6848 2.5666 0.0038 2.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2742 -109.9035 -118.8246 -13.1987 -0.0159 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -721.253969817 Eh
Zero-point correction 0.228014 Eh
Thermal correction to Energy 0.242801 Eh
Thermal correction to Enthalpy 0.243745 Eh
Thermal correction to Gibbs Free Energy 0.184892 Eh
Sum of electronic and zero-point Energies -721.025955 Eh
Sum of electronic and thermal Energies -721.011169 Eh
Sum of electronic and thermal Enthalpies -721.010225 Eh
Sum of electronic and thermal Free Energies -721.069078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4253 2.6217 0.0001 2.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3857 -114.9707 -118.8240 10.7985 0.0001 0.0001

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