GENERAL INFO

Title: 000089197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58218
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: -363.501302495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3180 1.3449 2.4516 4.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4981 -48.7815 -48.6614 7.2774 0.9516 1.3112

JOB |

Energies

Energy Value Units
SCF Done: -363.501318864 Eh
Zero-point correction 0.139560 Eh
Thermal correction to Energy 0.147744 Eh
Thermal correction to Enthalpy 0.148688 Eh
Thermal correction to Gibbs Free Energy 0.106827 Eh
Sum of electronic and zero-point Energies -363.361759 Eh
Sum of electronic and thermal Energies -363.353575 Eh
Sum of electronic and thermal Enthalpies -363.352631 Eh
Sum of electronic and thermal Free Energies -363.394492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9437 2.3426 2.1624 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0230 -52.2091 -48.9711 7.6647 0.5820 1.2352

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