GENERAL INFO

Title: 000012025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -286.250267034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5583 0.5999 -0.2263 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2195 -30.8126 -35.4918 0.1451 0.0690 0.0610

JOB |

Energies

Energy Value Units
SCF Done: -286.250271329 Eh
Zero-point correction 0.108949 Eh
Thermal correction to Energy 0.114402 Eh
Thermal correction to Enthalpy 0.115346 Eh
Thermal correction to Gibbs Free Energy 0.080083 Eh
Sum of electronic and zero-point Energies -286.141322 Eh
Sum of electronic and thermal Energies -286.135869 Eh
Sum of electronic and thermal Enthalpies -286.134925 Eh
Sum of electronic and thermal Free Energies -286.170188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5445 -0.6752 0.2838 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6450 -30.8215 -35.5003 0.1395 -0.2389 0.0812

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