GENERAL INFO

Title: 000017777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 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: -496.138469110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4554 8.5877 -0.0051 8.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5278 -74.5316 -66.6801 -6.8384 0.0272 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -496.138461979 Eh
Zero-point correction 0.189447 Eh
Thermal correction to Energy 0.201007 Eh
Thermal correction to Enthalpy 0.201951 Eh
Thermal correction to Gibbs Free Energy 0.151564 Eh
Sum of electronic and zero-point Energies -495.949015 Eh
Sum of electronic and thermal Energies -495.937455 Eh
Sum of electronic and thermal Enthalpies -495.936511 Eh
Sum of electronic and thermal Free Energies -495.986898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 -8.5977 -0.0123 8.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1430 -75.8423 -66.6802 -6.8397 -0.0131 -0.0043

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