GENERAL INFO

Title: 000150073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -780.855596632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1702 1.0514 4.8543 7.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0537 -98.1325 -105.4826 12.9865 12.9885 -2.9504

JOB |

Energies

Energy Value Units
SCF Done: -780.855596532 Eh
Zero-point correction 0.261373 Eh
Thermal correction to Energy 0.278529 Eh
Thermal correction to Enthalpy 0.279473 Eh
Thermal correction to Gibbs Free Energy 0.214683 Eh
Sum of electronic and zero-point Energies -780.594223 Eh
Sum of electronic and thermal Energies -780.577067 Eh
Sum of electronic and thermal Enthalpies -780.576123 Eh
Sum of electronic and thermal Free Energies -780.640913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2979 -2.8013 -3.9029 7.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0624 -102.2073 -101.8125 -17.9606 -6.0950 -3.6018

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