GENERAL INFO

Title: 000063698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40473
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: -915.978219802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4364 0.4038 -1.7145 2.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8531 -117.2475 -134.4034 4.1156 -2.9680 3.3753

JOB |

Energies

Energy Value Units
SCF Done: -915.978223590 Eh
Zero-point correction 0.278032 Eh
Thermal correction to Energy 0.294947 Eh
Thermal correction to Enthalpy 0.295891 Eh
Thermal correction to Gibbs Free Energy 0.232765 Eh
Sum of electronic and zero-point Energies -915.700192 Eh
Sum of electronic and thermal Energies -915.683276 Eh
Sum of electronic and thermal Enthalpies -915.682332 Eh
Sum of electronic and thermal Free Energies -915.745459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4494 -0.2617 1.7308 2.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7738 -116.8323 -134.9492 -3.8103 3.0325 2.0068

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