GENERAL INFO

Title: 000082611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.511523042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9642 -4.8915 0.0855 6.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0563 -51.1065 -45.9153 1.2196 0.2534 0.0777

JOB |

Energies

Energy Value Units
SCF Done: -363.511524113 Eh
Zero-point correction 0.136818 Eh
Thermal correction to Energy 0.145617 Eh
Thermal correction to Enthalpy 0.146561 Eh
Thermal correction to Gibbs Free Energy 0.102106 Eh
Sum of electronic and zero-point Energies -363.374706 Eh
Sum of electronic and thermal Energies -363.365907 Eh
Sum of electronic and thermal Enthalpies -363.364963 Eh
Sum of electronic and thermal Free Energies -363.409418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9670 -4.8900 -0.0116 6.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2786 -51.5689 -45.9123 -0.2842 0.1729 0.0223

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