GENERAL INFO

Title: 000020217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15006
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: -496.065882234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7949 -1.3943 1.4839 2.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2264 -62.6976 -67.7642 -3.1235 7.0964 0.1933

JOB |

Energies

Energy Value Units
SCF Done: -496.065892613 Eh
Zero-point correction 0.191082 Eh
Thermal correction to Energy 0.202300 Eh
Thermal correction to Enthalpy 0.203245 Eh
Thermal correction to Gibbs Free Energy 0.152987 Eh
Sum of electronic and zero-point Energies -495.874811 Eh
Sum of electronic and thermal Energies -495.863592 Eh
Sum of electronic and thermal Enthalpies -495.862648 Eh
Sum of electronic and thermal Free Energies -495.912906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8401 1.3276 1.4896 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5593 -62.6941 -68.4743 -2.5369 -6.1968 -0.2068

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