GENERAL INFO

Title: 000270399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrO3
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: -855.479184135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2491 1.8881 3.1128 5.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0542 -131.2963 -122.7744 -11.8138 -3.3776 2.5972

JOB |

Energies

Energy Value Units
SCF Done: -855.479203098 Eh
Zero-point correction 0.246198 Eh
Thermal correction to Energy 0.264601 Eh
Thermal correction to Enthalpy 0.265545 Eh
Thermal correction to Gibbs Free Energy 0.195344 Eh
Sum of electronic and zero-point Energies -855.233005 Eh
Sum of electronic and thermal Energies -855.214602 Eh
Sum of electronic and thermal Enthalpies -855.213658 Eh
Sum of electronic and thermal Free Energies -855.283859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9174 -2.9566 2.6875 5.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3511 -126.7849 -126.3388 -4.9864 -10.1124 -2.1766

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