GENERAL INFO

Title: 000075089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49327
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: -534.215861031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6631 -2.3811 2.1574 4.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0822 -60.1113 -72.3765 -9.7984 2.0412 -0.7153

JOB |

Energies

Energy Value Units
SCF Done: -534.215856105 Eh
Zero-point correction 0.197825 Eh
Thermal correction to Energy 0.209621 Eh
Thermal correction to Enthalpy 0.210565 Eh
Thermal correction to Gibbs Free Energy 0.156502 Eh
Sum of electronic and zero-point Energies -534.018031 Eh
Sum of electronic and thermal Energies -534.006235 Eh
Sum of electronic and thermal Enthalpies -534.005291 Eh
Sum of electronic and thermal Free Energies -534.059354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6230 2.4673 -2.1089 4.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3019 -60.0988 -72.6997 9.5818 -1.6895 0.0632

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