GENERAL INFO

Title: 000135356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -970.231026746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3815 0.1649 0.2267 2.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3246 -118.1369 -131.0962 -9.7098 -0.0335 -2.2847

JOB |

Energies

Energy Value Units
SCF Done: -970.231030738 Eh
Zero-point correction 0.286532 Eh
Thermal correction to Energy 0.304066 Eh
Thermal correction to Enthalpy 0.305010 Eh
Thermal correction to Gibbs Free Energy 0.239245 Eh
Sum of electronic and zero-point Energies -969.944499 Eh
Sum of electronic and thermal Energies -969.926965 Eh
Sum of electronic and thermal Enthalpies -969.926021 Eh
Sum of electronic and thermal Free Energies -969.991786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3814 -0.1711 0.2230 2.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1231 -117.9853 -131.1565 -9.9043 0.1021 2.1244

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