GENERAL INFO

Title: 000095814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -534.110116056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0828 1.6995 -0.0032 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0411 -68.3766 -73.7835 3.1137 -0.0050 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -534.110113817 Eh
Zero-point correction 0.194242 Eh
Thermal correction to Energy 0.206341 Eh
Thermal correction to Enthalpy 0.207285 Eh
Thermal correction to Gibbs Free Energy 0.154749 Eh
Sum of electronic and zero-point Energies -533.915872 Eh
Sum of electronic and thermal Energies -533.903773 Eh
Sum of electronic and thermal Enthalpies -533.902829 Eh
Sum of electronic and thermal Free Energies -533.955365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0891 -1.6955 0.0017 2.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5064 -68.3628 -73.7835 -3.4488 -0.0014 0.0014

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