GENERAL INFO

Title: 000082393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52339
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: -438.669435760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7771 0.0368 -0.0304 4.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9060 -58.9256 -50.9319 -7.2648 0.0850 0.3733

JOB |

Energies

Energy Value Units
SCF Done: -438.669422161 Eh
Zero-point correction 0.141951 Eh
Thermal correction to Energy 0.152492 Eh
Thermal correction to Enthalpy 0.153436 Eh
Thermal correction to Gibbs Free Energy 0.103802 Eh
Sum of electronic and zero-point Energies -438.527471 Eh
Sum of electronic and thermal Energies -438.516931 Eh
Sum of electronic and thermal Enthalpies -438.515986 Eh
Sum of electronic and thermal Free Energies -438.565621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7755 0.1126 0.0680 4.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3352 -59.4068 -50.9182 7.4744 0.2912 -0.0046

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