GENERAL INFO

Title: 000024150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -363.531135988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0078 1.7290 0.7074 4.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4376 -47.2199 -45.2547 -6.9347 -0.6235 -1.3136

JOB |

Energies

Energy Value Units
SCF Done: -363.531139852 Eh
Zero-point correction 0.140980 Eh
Thermal correction to Energy 0.148741 Eh
Thermal correction to Enthalpy 0.149685 Eh
Thermal correction to Gibbs Free Energy 0.108345 Eh
Sum of electronic and zero-point Energies -363.390160 Eh
Sum of electronic and thermal Energies -363.382399 Eh
Sum of electronic and thermal Enthalpies -363.381455 Eh
Sum of electronic and thermal Free Energies -363.422794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9859 1.7812 -0.7015 4.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2734 -47.4437 -45.3094 7.1955 -0.6255 1.2957

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