GENERAL INFO

Title: 000139986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74051
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: -325.485366968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9345 3.4688 1.6092 3.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5625 -41.7353 -45.1315 8.9079 2.2928 0.3859

JOB |

Energies

Energy Value Units
SCF Done: -325.485369018 Eh
Zero-point correction 0.133569 Eh
Thermal correction to Energy 0.141866 Eh
Thermal correction to Enthalpy 0.142810 Eh
Thermal correction to Gibbs Free Energy 0.100517 Eh
Sum of electronic and zero-point Energies -325.351800 Eh
Sum of electronic and thermal Energies -325.343503 Eh
Sum of electronic and thermal Enthalpies -325.342559 Eh
Sum of electronic and thermal Free Energies -325.384852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7753 -3.8474 0.3028 3.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9058 -43.2378 -44.7213 -8.7744 2.4780 -0.7270

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