GENERAL INFO

Title: 000225678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO2
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: -438.724954483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3892 2.0769 0.0444 2.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0269 -52.8510 -51.7515 -7.9502 2.0226 0.8781

JOB |

Energies

Energy Value Units
SCF Done: -438.724939123 Eh
Zero-point correction 0.144590 Eh
Thermal correction to Energy 0.153463 Eh
Thermal correction to Enthalpy 0.154407 Eh
Thermal correction to Gibbs Free Energy 0.110609 Eh
Sum of electronic and zero-point Energies -438.580349 Eh
Sum of electronic and thermal Energies -438.571476 Eh
Sum of electronic and thermal Enthalpies -438.570532 Eh
Sum of electronic and thermal Free Energies -438.614330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5664 -1.9474 0.0003 2.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9094 -54.5079 -51.4965 -9.0120 0.0024 0.0027

Report data Creative Commons License
This HTML file Creative Commons License