GENERAL INFO

Title: 000013881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -514.793001046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5949 -2.4053 2.8196 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3590 -65.3082 -64.8874 -4.1592 5.0113 -0.0762

JOB |

Energies

Energy Value Units
SCF Done: -514.792987949 Eh
Zero-point correction 0.155017 Eh
Thermal correction to Energy 0.165676 Eh
Thermal correction to Enthalpy 0.166620 Eh
Thermal correction to Gibbs Free Energy 0.115762 Eh
Sum of electronic and zero-point Energies -514.637971 Eh
Sum of electronic and thermal Energies -514.627312 Eh
Sum of electronic and thermal Enthalpies -514.626368 Eh
Sum of electronic and thermal Free Energies -514.677226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4431 3.7677 0.0552 4.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5573 -65.2077 -65.2057 -5.7488 -0.1643 0.0652

Report data Creative Commons License
This HTML file Creative Commons License