GENERAL INFO

Title: 000220432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO5
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: -792.120662710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0931 0.2110 0.7922 3.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3384 -106.9592 -96.9438 -10.9034 -7.6106 2.8156

JOB |

Energies

Energy Value Units
SCF Done: -792.120549975 Eh
Zero-point correction 0.183080 Eh
Thermal correction to Energy 0.200249 Eh
Thermal correction to Enthalpy 0.201193 Eh
Thermal correction to Gibbs Free Energy 0.136839 Eh
Sum of electronic and zero-point Energies -791.937470 Eh
Sum of electronic and thermal Energies -791.920301 Eh
Sum of electronic and thermal Enthalpies -791.919357 Eh
Sum of electronic and thermal Free Energies -791.983711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5005 -1.6570 -1.1151 3.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6851 -95.6607 -98.3662 4.0420 -7.8899 -6.0056

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