GENERAL INFO

Title: 000153535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -648.763612299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0704 1.0899 -3.4712 3.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0048 -57.6194 -87.2106 -6.6265 14.4757 -1.2209

JOB |

Energies

Energy Value Units
SCF Done: -648.763636638 Eh
Zero-point correction 0.227934 Eh
Thermal correction to Energy 0.241328 Eh
Thermal correction to Enthalpy 0.242273 Eh
Thermal correction to Gibbs Free Energy 0.188284 Eh
Sum of electronic and zero-point Energies -648.535703 Eh
Sum of electronic and thermal Energies -648.522308 Eh
Sum of electronic and thermal Enthalpies -648.521364 Eh
Sum of electronic and thermal Free Energies -648.575353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3718 1.6359 -3.2069 3.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4459 -56.9612 -88.3320 -7.9783 12.3179 1.1756

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