GENERAL INFO

Title: 000152203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98921
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: -593.297346723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3684 0.0457 0.7959 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0348 -70.3648 -84.1390 -0.6272 -2.5868 -2.0086

JOB |

Energies

Energy Value Units
SCF Done: -593.297311307 Eh
Zero-point correction 0.210864 Eh
Thermal correction to Energy 0.223427 Eh
Thermal correction to Enthalpy 0.224371 Eh
Thermal correction to Gibbs Free Energy 0.170461 Eh
Sum of electronic and zero-point Energies -593.086447 Eh
Sum of electronic and thermal Energies -593.073884 Eh
Sum of electronic and thermal Enthalpies -593.072940 Eh
Sum of electronic and thermal Free Energies -593.126850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3659 0.0533 -0.8041 2.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1355 -70.1007 -84.3908 -0.0854 2.4705 0.5192

Report data Creative Commons License
This HTML file Creative Commons License