GENERAL INFO

Title: 000054336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Br 1 N 1 O 2
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: -761.843754511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9145 -1.9141 -0.1829 2.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2320 -118.0353 -118.0587 7.8861 1.7702 2.0536

JOB |

Energies

Energy Value Units
SCF Done: -761.843752652 Eh
Zero-point correction 0.291691 Eh
Thermal correction to Energy 0.309501 Eh
Thermal correction to Enthalpy 0.310445 Eh
Thermal correction to Gibbs Free Energy 0.241718 Eh
Sum of electronic and zero-point Energies -761.552062 Eh
Sum of electronic and thermal Energies -761.534251 Eh
Sum of electronic and thermal Enthalpies -761.533307 Eh
Sum of electronic and thermal Free Energies -761.602034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8239 -2.0028 0.1527 2.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5608 -117.9981 -118.1026 -9.9162 1.5738 -1.6915

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