GENERAL INFO

Title: 000083642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55276
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: -438.655866185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0884 -0.4074 -2.4548 2.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3251 -57.4219 -55.5441 5.1070 -6.3782 -1.0498

JOB |

Energies

Energy Value Units
SCF Done: -438.655860946 Eh
Zero-point correction 0.143008 Eh
Thermal correction to Energy 0.152495 Eh
Thermal correction to Enthalpy 0.153439 Eh
Thermal correction to Gibbs Free Energy 0.107013 Eh
Sum of electronic and zero-point Energies -438.512853 Eh
Sum of electronic and thermal Energies -438.503366 Eh
Sum of electronic and thermal Enthalpies -438.502422 Eh
Sum of electronic and thermal Free Energies -438.548848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0434 0.3455 -2.4663 2.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9511 -56.8952 -56.4226 6.4658 -4.2409 -1.1918

Report data Creative Commons License
This HTML file Creative Commons License