GENERAL INFO

Title: 000280741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO
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: -362.357978227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5509 3.4630 0.0005 4.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8615 -41.2868 -49.6080 9.4441 0.0019 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -362.357971464 Eh
Zero-point correction 0.118800 Eh
Thermal correction to Energy 0.125887 Eh
Thermal correction to Enthalpy 0.126832 Eh
Thermal correction to Gibbs Free Energy 0.087456 Eh
Sum of electronic and zero-point Energies -362.239171 Eh
Sum of electronic and thermal Energies -362.232084 Eh
Sum of electronic and thermal Enthalpies -362.231140 Eh
Sum of electronic and thermal Free Energies -362.270516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3188 3.6858 -0.0005 4.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8664 -42.5256 -49.6079 -10.0569 0.0014 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License