GENERAL INFO

Title: 000136873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69241
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: -325.482653794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3063 3.1027 -0.1314 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3286 -41.7153 -44.7827 2.6516 -0.1391 -0.0182

JOB |

Energies

Energy Value Units
SCF Done: -325.482650258 Eh
Zero-point correction 0.132527 Eh
Thermal correction to Energy 0.141399 Eh
Thermal correction to Enthalpy 0.142343 Eh
Thermal correction to Gibbs Free Energy 0.097453 Eh
Sum of electronic and zero-point Energies -325.350124 Eh
Sum of electronic and thermal Energies -325.341252 Eh
Sum of electronic and thermal Enthalpies -325.340307 Eh
Sum of electronic and thermal Free Energies -325.385197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1013 -3.3703 0.0965 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1364 -41.9784 -44.7796 -2.1204 0.1458 -0.0341

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