GENERAL INFO

Title: 000292703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNO2
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: -757.057804791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6350 1.4335 0.0029 4.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3476 -111.7480 -107.6310 -5.6507 -0.0131 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -757.057806461 Eh
Zero-point correction 0.202286 Eh
Thermal correction to Energy 0.216899 Eh
Thermal correction to Enthalpy 0.217843 Eh
Thermal correction to Gibbs Free Energy 0.157347 Eh
Sum of electronic and zero-point Energies -756.855521 Eh
Sum of electronic and thermal Energies -756.840908 Eh
Sum of electronic and thermal Enthalpies -756.839963 Eh
Sum of electronic and thermal Free Energies -756.900459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6436 1.4051 -0.0017 4.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9545 -111.5973 -107.6310 -3.7468 0.0031 0.0144

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