GENERAL INFO

Title: 000259800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O
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: -915.926649293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1367 -4.1143 -0.0434 4.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4494 -122.3570 -134.2568 -5.6646 -0.2597 0.1072

JOB |

Energies

Energy Value Units
SCF Done: -915.926673019 Eh
Zero-point correction 0.276307 Eh
Thermal correction to Energy 0.293859 Eh
Thermal correction to Enthalpy 0.294803 Eh
Thermal correction to Gibbs Free Energy 0.227484 Eh
Sum of electronic and zero-point Energies -915.650366 Eh
Sum of electronic and thermal Energies -915.632814 Eh
Sum of electronic and thermal Enthalpies -915.631870 Eh
Sum of electronic and thermal Free Energies -915.699189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0542 4.1162 0.0511 4.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2293 -123.1268 -134.2565 4.7633 0.2773 0.1255

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