GENERAL INFO

Title: 000262281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO3
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: -778.157603964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8212 1.6102 -0.0715 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6497 -116.5035 -104.8047 5.5808 8.4979 2.0741

JOB |

Energies

Energy Value Units
SCF Done: -778.157610312 Eh
Zero-point correction 0.212951 Eh
Thermal correction to Energy 0.228204 Eh
Thermal correction to Enthalpy 0.229148 Eh
Thermal correction to Gibbs Free Energy 0.167824 Eh
Sum of electronic and zero-point Energies -777.944659 Eh
Sum of electronic and thermal Energies -777.929406 Eh
Sum of electronic and thermal Enthalpies -777.928462 Eh
Sum of electronic and thermal Free Energies -777.989786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8474 -0.1036 1.5448 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0667 -104.2379 -116.9707 -8.1417 6.6157 -1.1654

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