GENERAL INFO

Title: 000237027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO
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: -440.858728193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9742 -0.1212 -0.0005 4.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2500 -51.5074 -61.8755 7.1156 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -440.858728704 Eh
Zero-point correction 0.172303 Eh
Thermal correction to Energy 0.183309 Eh
Thermal correction to Enthalpy 0.184253 Eh
Thermal correction to Gibbs Free Energy 0.135450 Eh
Sum of electronic and zero-point Energies -440.686426 Eh
Sum of electronic and thermal Energies -440.675420 Eh
Sum of electronic and thermal Enthalpies -440.674476 Eh
Sum of electronic and thermal Free Energies -440.723279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9753 -0.0594 0.0005 4.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4382 -51.3312 -61.8755 -6.9578 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License