GENERAL INFO

Title: 000057650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1009.22962562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6262 1.4609 0.4010 6.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4829 -117.4608 -144.0567 -3.8184 -2.9306 2.0411

JOB |

Energies

Energy Value Units
SCF Done: -1009.22961595 Eh
Zero-point correction 0.293956 Eh
Thermal correction to Energy 0.315288 Eh
Thermal correction to Enthalpy 0.316232 Eh
Thermal correction to Gibbs Free Energy 0.240286 Eh
Sum of electronic and zero-point Energies -1008.935660 Eh
Sum of electronic and thermal Energies -1008.914328 Eh
Sum of electronic and thermal Enthalpies -1008.913384 Eh
Sum of electronic and thermal Free Energies -1008.989330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6838 1.2111 0.2312 6.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9657 -127.8347 -143.3833 27.5898 -1.5854 -4.0384

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