GENERAL INFO

Title: 000071893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 2
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: -476.764062469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -7.3705 0.5375 7.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3433 -69.9573 -55.5577 0.0000 -0.0002 0.2838

JOB |

Energies

Energy Value Units
SCF Done: -476.764059814 Eh
Zero-point correction 0.152664 Eh
Thermal correction to Energy 0.160998 Eh
Thermal correction to Enthalpy 0.161943 Eh
Thermal correction to Gibbs Free Energy 0.119289 Eh
Sum of electronic and zero-point Energies -476.611396 Eh
Sum of electronic and thermal Energies -476.603061 Eh
Sum of electronic and thermal Enthalpies -476.602117 Eh
Sum of electronic and thermal Free Energies -476.644771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.3661 0.5939 7.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3433 -70.6030 -55.5592 -0.0001 -0.0003 0.3972

Report data Creative Commons License
This HTML file Creative Commons License