GENERAL INFO

Title: 000070266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -438.714685934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1020 -1.0842 -0.0432 3.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3755 -61.0855 -51.0581 -9.3263 0.8341 0.1534

JOB |

Energies

Energy Value Units
SCF Done: -438.714678984 Eh
Zero-point correction 0.145182 Eh
Thermal correction to Energy 0.154000 Eh
Thermal correction to Enthalpy 0.154944 Eh
Thermal correction to Gibbs Free Energy 0.111244 Eh
Sum of electronic and zero-point Energies -438.569497 Eh
Sum of electronic and thermal Energies -438.560679 Eh
Sum of electronic and thermal Enthalpies -438.559735 Eh
Sum of electronic and thermal Free Energies -438.603435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2099 -0.7025 0.0135 3.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3206 -63.1903 -51.0401 8.0184 0.7225 -0.1471

Report data Creative Commons License
This HTML file Creative Commons License