GENERAL INFO

Title: 000105034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 N 1 O 1
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: -1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -167.915254870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 0.0000 0.0000 1.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1180 -18.2958 -18.2958 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -167.915254872 Eh
Zero-point correction 0.009815 Eh
Thermal correction to Energy 0.012576 Eh
Thermal correction to Enthalpy 0.013520 Eh
Thermal correction to Gibbs Free Energy -0.011611 Eh
Sum of electronic and zero-point Energies -167.905440 Eh
Sum of electronic and thermal Energies -167.902679 Eh
Sum of electronic and thermal Enthalpies -167.901735 Eh
Sum of electronic and thermal Free Energies -167.926866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3464 1.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2958 -18.2958 -30.2637 0.0000 0.0000 0.0000

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