GENERAL INFO

Title: 000176806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105390
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: -534.109213521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3877 -0.8594 2.0898 2.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6749 -61.3580 -72.9744 1.2407 4.6422 -5.8420

JOB |

Energies

Energy Value Units
SCF Done: -534.109201587 Eh
Zero-point correction 0.194535 Eh
Thermal correction to Energy 0.206639 Eh
Thermal correction to Enthalpy 0.207583 Eh
Thermal correction to Gibbs Free Energy 0.154962 Eh
Sum of electronic and zero-point Energies -533.914666 Eh
Sum of electronic and thermal Energies -533.902563 Eh
Sum of electronic and thermal Enthalpies -533.901619 Eh
Sum of electronic and thermal Free Energies -533.954240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4241 -1.5337 -1.6282 2.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4949 -59.0539 -75.5070 0.1579 4.2967 0.0034

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