GENERAL INFO

Title: 000006888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -818.018003801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 3.7476 -0.9384 4.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9969 -92.7927 -108.0088 9.0658 0.7866 0.4082

JOB |

Energies

Energy Value Units
SCF Done: -818.017964997 Eh
Zero-point correction 0.260615 Eh
Thermal correction to Energy 0.278320 Eh
Thermal correction to Enthalpy 0.279264 Eh
Thermal correction to Gibbs Free Energy 0.212802 Eh
Sum of electronic and zero-point Energies -817.757350 Eh
Sum of electronic and thermal Energies -817.739645 Eh
Sum of electronic and thermal Enthalpies -817.738701 Eh
Sum of electronic and thermal Free Energies -817.805163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2097 -3.8686 0.6314 4.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1037 -92.5776 -107.8303 -8.2897 -1.4557 1.5950

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