GENERAL INFO

Title: 000124616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90673
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: -438.638524262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7574 0.1679 0.3033 1.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8311 -52.4016 -53.0276 4.3647 4.9120 -0.4400

JOB |

Energies

Energy Value Units
SCF Done: -438.638521363 Eh
Zero-point correction 0.142523 Eh
Thermal correction to Energy 0.152187 Eh
Thermal correction to Enthalpy 0.153131 Eh
Thermal correction to Gibbs Free Energy 0.107166 Eh
Sum of electronic and zero-point Energies -438.495998 Eh
Sum of electronic and thermal Energies -438.486334 Eh
Sum of electronic and thermal Enthalpies -438.485390 Eh
Sum of electronic and thermal Free Energies -438.531356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7291 -0.4677 -0.0169 1.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8021 -54.1319 -52.2425 -6.4225 -0.0107 -0.0584

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