GENERAL INFO

Title: 000282857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18BrNO2
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: -914.110505895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7845 2.6999 0.0769 2.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5921 -130.8938 -130.5868 8.7852 6.3571 -7.2902

JOB |

Energies

Energy Value Units
SCF Done: -914.110467109 Eh
Zero-point correction 0.314036 Eh
Thermal correction to Energy 0.335915 Eh
Thermal correction to Enthalpy 0.336859 Eh
Thermal correction to Gibbs Free Energy 0.257837 Eh
Sum of electronic and zero-point Energies -913.796431 Eh
Sum of electronic and thermal Energies -913.774552 Eh
Sum of electronic and thermal Enthalpies -913.773608 Eh
Sum of electronic and thermal Free Energies -913.852630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5989 -2.7315 0.3054 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7605 -128.2410 -130.0972 4.6472 -1.7656 5.6813

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