GENERAL INFO

Title: 000264892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrNO4
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: -794.349349222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5974 0.3588 2.0703 5.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5555 -109.3844 -108.8584 6.6047 5.9160 -1.8124

JOB |

Energies

Energy Value Units
SCF Done: -794.349314428 Eh
Zero-point correction 0.214515 Eh
Thermal correction to Energy 0.231756 Eh
Thermal correction to Enthalpy 0.232700 Eh
Thermal correction to Gibbs Free Energy 0.165320 Eh
Sum of electronic and zero-point Energies -794.134799 Eh
Sum of electronic and thermal Energies -794.117559 Eh
Sum of electronic and thermal Enthalpies -794.116615 Eh
Sum of electronic and thermal Free Energies -794.183995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3836 1.1922 2.3116 5.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9378 -108.5924 -106.7637 7.7470 1.4768 0.2925

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