GENERAL INFO

Title: 000121630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -325.459121457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0788 -1.5158 0.0208 1.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5444 -44.3482 -42.2996 -4.0296 0.5194 0.7548

JOB |

Energies

Energy Value Units
SCF Done: -325.459066707 Eh
Zero-point correction 0.133911 Eh
Thermal correction to Energy 0.141137 Eh
Thermal correction to Enthalpy 0.142081 Eh
Thermal correction to Gibbs Free Energy 0.102849 Eh
Sum of electronic and zero-point Energies -325.325156 Eh
Sum of electronic and thermal Energies -325.317930 Eh
Sum of electronic and thermal Enthalpies -325.316986 Eh
Sum of electronic and thermal Free Energies -325.356218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 1.4937 0.0731 1.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5852 -44.7123 -42.1546 -3.9286 -0.2058 -0.1464

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