GENERAL INFO

Title: 000063384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 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: -915.978460655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6274 1.7787 -0.3586 2.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8121 -133.8525 -118.8508 4.4637 0.6830 2.6256

JOB |

Energies

Energy Value Units
SCF Done: -915.978492203 Eh
Zero-point correction 0.277833 Eh
Thermal correction to Energy 0.294809 Eh
Thermal correction to Enthalpy 0.295753 Eh
Thermal correction to Gibbs Free Energy 0.231898 Eh
Sum of electronic and zero-point Energies -915.700659 Eh
Sum of electronic and thermal Energies -915.683683 Eh
Sum of electronic and thermal Enthalpies -915.682739 Eh
Sum of electronic and thermal Free Energies -915.746595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6377 1.8045 -0.0060 2.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7410 -134.4136 -118.4072 4.0361 1.5562 -0.4164

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