GENERAL INFO

Title: 000210534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -704.777184079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4985 0.3593 0.9630 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2059 -98.6971 -94.6649 -0.4590 -1.5143 -0.6676

JOB |

Energies

Energy Value Units
SCF Done: -704.777175515 Eh
Zero-point correction 0.251620 Eh
Thermal correction to Energy 0.266920 Eh
Thermal correction to Enthalpy 0.267864 Eh
Thermal correction to Gibbs Free Energy 0.208950 Eh
Sum of electronic and zero-point Energies -704.525556 Eh
Sum of electronic and thermal Energies -704.510256 Eh
Sum of electronic and thermal Enthalpies -704.509311 Eh
Sum of electronic and thermal Free Energies -704.568226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5029 0.2012 0.9981 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9412 -98.5026 -94.8905 -0.9147 -1.7346 -1.2677

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