GENERAL INFO

Title: 000274846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20BrNO2
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: -763.111082137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6234 1.0966 -2.2872 4.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9851 -119.5734 -113.5593 -0.7422 -4.0218 -3.0666

JOB |

Energies

Energy Value Units
SCF Done: -763.111094132 Eh
Zero-point correction 0.312956 Eh
Thermal correction to Energy 0.332950 Eh
Thermal correction to Enthalpy 0.333894 Eh
Thermal correction to Gibbs Free Energy 0.262140 Eh
Sum of electronic and zero-point Energies -762.798138 Eh
Sum of electronic and thermal Energies -762.778144 Eh
Sum of electronic and thermal Enthalpies -762.777200 Eh
Sum of electronic and thermal Free Energies -762.848955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6910 -1.0306 2.2086 4.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9503 -119.2839 -113.2951 2.2641 1.4416 -3.5632

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