GENERAL INFO

Title: 000213669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124475
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: -915.960489658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0363 0.0906 -2.4775 3.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4288 -114.8321 -133.4047 3.7448 -7.4001 0.4449

JOB |

Energies

Energy Value Units
SCF Done: -915.960434902 Eh
Zero-point correction 0.278835 Eh
Thermal correction to Energy 0.294896 Eh
Thermal correction to Enthalpy 0.295840 Eh
Thermal correction to Gibbs Free Energy 0.233789 Eh
Sum of electronic and zero-point Energies -915.681600 Eh
Sum of electronic and thermal Energies -915.665539 Eh
Sum of electronic and thermal Enthalpies -915.664594 Eh
Sum of electronic and thermal Free Energies -915.726646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0653 -0.0418 -2.4424 3.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3677 -114.6174 -133.4383 1.7758 7.7276 1.8252

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