GENERAL INFO

Title: 000014374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 2
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: -819.144751529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9624 7.5567 -1.0187 8.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5311 -100.0965 -107.7082 16.5042 -3.2112 -0.5788

JOB |

Energies

Energy Value Units
SCF Done: -819.144771172 Eh
Zero-point correction 0.283826 Eh
Thermal correction to Energy 0.301337 Eh
Thermal correction to Enthalpy 0.302281 Eh
Thermal correction to Gibbs Free Energy 0.236525 Eh
Sum of electronic and zero-point Energies -818.860945 Eh
Sum of electronic and thermal Energies -818.843434 Eh
Sum of electronic and thermal Enthalpies -818.842490 Eh
Sum of electronic and thermal Free Energies -818.908247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8474 7.6834 0.0813 8.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3908 -99.3563 -107.5948 -17.7910 -1.5286 0.6921

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