GENERAL INFO

Title: 000090115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57566
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: -480.094119382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4642 -1.8165 0.2930 3.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0340 -55.4428 -71.2071 1.1739 -0.6321 -2.8644

JOB |

Energies

Energy Value Units
SCF Done: -480.094124574 Eh
Zero-point correction 0.201366 Eh
Thermal correction to Energy 0.212794 Eh
Thermal correction to Enthalpy 0.213738 Eh
Thermal correction to Gibbs Free Energy 0.164602 Eh
Sum of electronic and zero-point Energies -479.892759 Eh
Sum of electronic and thermal Energies -479.881330 Eh
Sum of electronic and thermal Enthalpies -479.880386 Eh
Sum of electronic and thermal Free Energies -479.929522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4479 -1.8486 0.2845 3.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9083 -55.5836 -71.2121 1.6332 -0.7529 -2.8256

Report data Creative Commons License
This HTML file Creative Commons License