GENERAL INFO

Title: 000168747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103023
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: -439.856829400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8017 0.7017 1.9911 2.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3542 -47.4072 -58.6586 4.7221 6.4266 -0.1619

JOB |

Energies

Energy Value Units
SCF Done: -439.856833338 Eh
Zero-point correction 0.163639 Eh
Thermal correction to Energy 0.174155 Eh
Thermal correction to Enthalpy 0.175099 Eh
Thermal correction to Gibbs Free Energy 0.127356 Eh
Sum of electronic and zero-point Energies -439.693194 Eh
Sum of electronic and thermal Energies -439.682679 Eh
Sum of electronic and thermal Enthalpies -439.681734 Eh
Sum of electronic and thermal Free Energies -439.729478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7204 -0.7253 -2.0135 2.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5763 -47.8755 -59.1276 -4.8249 -6.2971 -0.5189

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