GENERAL INFO

Title: 000075713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47852
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: -438.594459099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5792 -0.3926 -0.0844 5.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7794 -52.3716 -51.9922 0.7082 -0.1581 -0.1983

JOB |

Energies

Energy Value Units
SCF Done: -438.594434049 Eh
Zero-point correction 0.145170 Eh
Thermal correction to Energy 0.153321 Eh
Thermal correction to Enthalpy 0.154265 Eh
Thermal correction to Gibbs Free Energy 0.111954 Eh
Sum of electronic and zero-point Energies -438.449264 Eh
Sum of electronic and thermal Energies -438.441113 Eh
Sum of electronic and thermal Enthalpies -438.440169 Eh
Sum of electronic and thermal Free Energies -438.482480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5810 0.3556 -0.1247 5.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1218 -52.3290 -52.0289 0.8758 0.1304 0.2240

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