GENERAL INFO

Title: 000232487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO
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: -401.577482122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5149 1.4375 0.0168 1.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0308 -50.6989 -52.5944 7.9764 2.4237 -0.7900

JOB |

Energies

Energy Value Units
SCF Done: -401.577463632 Eh
Zero-point correction 0.146022 Eh
Thermal correction to Energy 0.154612 Eh
Thermal correction to Enthalpy 0.155556 Eh
Thermal correction to Gibbs Free Energy 0.112749 Eh
Sum of electronic and zero-point Energies -401.431442 Eh
Sum of electronic and thermal Energies -401.422852 Eh
Sum of electronic and thermal Enthalpies -401.421907 Eh
Sum of electronic and thermal Free Energies -401.464715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5962 1.4022 -0.1012 1.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1068 -50.0504 -52.4268 7.6846 1.7275 -0.7146

Report data Creative Commons License
This HTML file Creative Commons License