GENERAL INFO

Title: 000233707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO
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: -324.224049650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1830 -0.5799 0.6361 3.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1351 -46.3368 -35.6541 -4.5971 0.5464 1.6755

JOB |

Energies

Energy Value Units
SCF Done: -324.224065676 Eh
Zero-point correction 0.108655 Eh
Thermal correction to Energy 0.116804 Eh
Thermal correction to Enthalpy 0.117748 Eh
Thermal correction to Gibbs Free Energy 0.076083 Eh
Sum of electronic and zero-point Energies -324.115411 Eh
Sum of electronic and thermal Energies -324.107262 Eh
Sum of electronic and thermal Enthalpies -324.106318 Eh
Sum of electronic and thermal Free Energies -324.147983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1819 0.2899 0.8151 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0901 -49.4298 -35.5476 -5.5991 -1.0469 0.3039

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