GENERAL INFO

Title: 000270465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172897
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: -401.600884737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6230 1.6929 0.0009 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7045 -50.9511 -55.6429 10.8779 0.0013 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -401.600887810 Eh
Zero-point correction 0.144989 Eh
Thermal correction to Energy 0.153556 Eh
Thermal correction to Enthalpy 0.154501 Eh
Thermal correction to Gibbs Free Energy 0.111299 Eh
Sum of electronic and zero-point Energies -401.455898 Eh
Sum of electronic and thermal Energies -401.447331 Eh
Sum of electronic and thermal Enthalpies -401.446387 Eh
Sum of electronic and thermal Free Energies -401.489588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3642 2.1616 0.0000 3.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9328 -53.8882 -55.6429 11.0344 0.0000 0.0002

Report data Creative Commons License
This HTML file Creative Commons License