GENERAL INFO

Title: 000289850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H15BrO6
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: -1500.68837906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3243 -1.4109 12.6396 14.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8023 -188.8040 -218.5329 -4.3291 4.0716 -0.1377

JOB |

Energies

Energy Value Units
SCF Done: -1500.68835600 Eh
Zero-point correction 0.344486 Eh
Thermal correction to Energy 0.372469 Eh
Thermal correction to Enthalpy 0.373413 Eh
Thermal correction to Gibbs Free Energy 0.283829 Eh
Sum of electronic and zero-point Energies -1500.343870 Eh
Sum of electronic and thermal Energies -1500.315887 Eh
Sum of electronic and thermal Enthalpies -1500.314943 Eh
Sum of electronic and thermal Free Energies -1500.404527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9025 -4.3006 -12.9618 14.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5192 -188.2776 -214.6061 1.5002 0.6981 -0.6854

Report data Creative Commons License
This HTML file Creative Commons License