GENERAL INFO

Title: 000242638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145904
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: -915.972401292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5893 0.1006 3.4972 3.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6594 -121.5303 -133.7066 -2.5870 -3.3616 -1.7631

JOB |

Energies

Energy Value Units
SCF Done: -915.972271816 Eh
Zero-point correction 0.279631 Eh
Thermal correction to Energy 0.295925 Eh
Thermal correction to Enthalpy 0.296869 Eh
Thermal correction to Gibbs Free Energy 0.234548 Eh
Sum of electronic and zero-point Energies -915.692641 Eh
Sum of electronic and thermal Energies -915.676347 Eh
Sum of electronic and thermal Enthalpies -915.675403 Eh
Sum of electronic and thermal Free Energies -915.737724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8909 2.8700 -1.8863 3.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2813 -127.8143 -126.0106 -5.6915 1.3290 5.5921

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