GENERAL INFO

Title: 000121548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 1
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: -480.074557053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2866 -1.4661 1.0400 2.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8323 -64.5193 -67.1848 -4.2358 -7.0961 -3.5536

JOB |

Energies

Energy Value Units
SCF Done: -480.074597048 Eh
Zero-point correction 0.202274 Eh
Thermal correction to Energy 0.213682 Eh
Thermal correction to Enthalpy 0.214626 Eh
Thermal correction to Gibbs Free Energy 0.164357 Eh
Sum of electronic and zero-point Energies -479.872323 Eh
Sum of electronic and thermal Energies -479.860915 Eh
Sum of electronic and thermal Enthalpies -479.859971 Eh
Sum of electronic and thermal Free Energies -479.910241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2673 -1.4458 1.1084 2.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6038 -64.8812 -66.8916 -4.6731 -6.6730 -3.6732

Report data Creative Commons License
This HTML file Creative Commons License