GENERAL INFO

Title: 000073305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -439.887343215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0117 -1.9307 1.6123 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9270 -51.3430 -57.2437 2.0157 -1.4987 2.6159

JOB |

Energies

Energy Value Units
SCF Done: -439.887345903 Eh
Zero-point correction 0.168555 Eh
Thermal correction to Energy 0.177712 Eh
Thermal correction to Enthalpy 0.178657 Eh
Thermal correction to Gibbs Free Energy 0.134288 Eh
Sum of electronic and zero-point Energies -439.718791 Eh
Sum of electronic and thermal Energies -439.709633 Eh
Sum of electronic and thermal Enthalpies -439.708689 Eh
Sum of electronic and thermal Free Energies -439.753058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7455 1.8509 -1.8348 2.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4279 -51.3885 -58.0224 -1.5176 1.0097 2.4036

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