GENERAL INFO

Title: 000067048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -592.078837437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9051 1.7745 -3.2499 4.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8858 -65.7777 -80.9160 6.7851 -0.4201 4.3299

JOB |

Energies

Energy Value Units
SCF Done: -592.078864911 Eh
Zero-point correction 0.188305 Eh
Thermal correction to Energy 0.201055 Eh
Thermal correction to Enthalpy 0.201999 Eh
Thermal correction to Gibbs Free Energy 0.147361 Eh
Sum of electronic and zero-point Energies -591.890560 Eh
Sum of electronic and thermal Energies -591.877810 Eh
Sum of electronic and thermal Enthalpies -591.876866 Eh
Sum of electronic and thermal Free Energies -591.931504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9261 -1.2818 -3.4625 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8834 -64.6472 -81.7574 6.6215 1.0232 -2.2510

Report data Creative Commons License
This HTML file Creative Commons License