GENERAL INFO

Title: 000001697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1084.47615862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -6.0243 -0.0003 6.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9913 -147.0704 -142.9408 0.0002 5.1807 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1084.47616058 Eh
Zero-point correction 0.305182 Eh
Thermal correction to Energy 0.325237 Eh
Thermal correction to Enthalpy 0.326181 Eh
Thermal correction to Gibbs Free Energy 0.254585 Eh
Sum of electronic and zero-point Energies -1084.170979 Eh
Sum of electronic and thermal Energies -1084.150923 Eh
Sum of electronic and thermal Enthalpies -1084.149979 Eh
Sum of electronic and thermal Free Energies -1084.221575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -6.0243 -0.0002 6.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8714 -146.8743 -143.0610 -0.0005 5.1801 0.0004

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