GENERAL INFO

Title: 000012298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -326.700602547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5165 -3.9910 0.0206 4.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3566 -45.7488 -44.2551 -8.2039 0.0650 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -326.700599446 Eh
Zero-point correction 0.156521 Eh
Thermal correction to Energy 0.164516 Eh
Thermal correction to Enthalpy 0.165460 Eh
Thermal correction to Gibbs Free Energy 0.123924 Eh
Sum of electronic and zero-point Energies -326.544079 Eh
Sum of electronic and thermal Energies -326.536083 Eh
Sum of electronic and thermal Enthalpies -326.535139 Eh
Sum of electronic and thermal Free Energies -326.576675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6286 -3.9749 0.0098 4.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8232 -46.4987 -44.2552 -8.1811 0.0392 -0.0022

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