GENERAL INFO

Title: 000088626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56361
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: -534.212406665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2684 0.2539 -0.8075 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3459 -66.5075 -64.9891 0.3605 0.5470 0.7706

JOB |

Energies

Energy Value Units
SCF Done: -534.212392436 Eh
Zero-point correction 0.195946 Eh
Thermal correction to Energy 0.208241 Eh
Thermal correction to Enthalpy 0.209185 Eh
Thermal correction to Gibbs Free Energy 0.156984 Eh
Sum of electronic and zero-point Energies -534.016446 Eh
Sum of electronic and thermal Energies -534.004151 Eh
Sum of electronic and thermal Enthalpies -534.003207 Eh
Sum of electronic and thermal Free Energies -534.055408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2814 0.3295 -0.7011 4.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6115 -65.5522 -65.9490 -0.3408 -1.0278 -1.0566

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