GENERAL INFO

Title: 000082411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.265097756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8137 1.9836 -0.3262 2.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2794 -91.7947 -76.0504 2.1384 -1.7736 1.7595

JOB |

Energies

Energy Value Units
SCF Done: -593.265046368 Eh
Zero-point correction 0.211668 Eh
Thermal correction to Energy 0.224366 Eh
Thermal correction to Enthalpy 0.225310 Eh
Thermal correction to Gibbs Free Energy 0.171521 Eh
Sum of electronic and zero-point Energies -593.053378 Eh
Sum of electronic and thermal Energies -593.040681 Eh
Sum of electronic and thermal Enthalpies -593.039736 Eh
Sum of electronic and thermal Free Energies -593.093525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7921 -2.0185 0.0103 2.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6188 -92.1269 -75.6084 -2.1609 2.4234 -0.3356

Report data Creative Commons License
This HTML file Creative Commons License