GENERAL INFO

Title: 000060352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -892.936958857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2128 1.4591 -5.5162 7.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2365 -117.4064 -125.7534 12.8457 -5.0107 9.3761

JOB |

Energies

Energy Value Units
SCF Done: -892.936962701 Eh
Zero-point correction 0.250491 Eh
Thermal correction to Energy 0.268486 Eh
Thermal correction to Enthalpy 0.269430 Eh
Thermal correction to Gibbs Free Energy 0.201749 Eh
Sum of electronic and zero-point Energies -892.686472 Eh
Sum of electronic and thermal Energies -892.668477 Eh
Sum of electronic and thermal Enthalpies -892.667533 Eh
Sum of electronic and thermal Free Energies -892.735214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3548 -5.2112 -2.0437 7.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0227 -116.4720 -128.1742 -3.4047 -5.7203 -10.7063

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