GENERAL INFO

Title: 000056886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 2
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: -897.750734478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3056 -0.7783 3.4164 3.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1689 -107.4802 -126.0672 5.7751 -14.9556 4.1658

JOB |

Energies

Energy Value Units
SCF Done: -897.750682034 Eh
Zero-point correction 0.259018 Eh
Thermal correction to Energy 0.275676 Eh
Thermal correction to Enthalpy 0.276620 Eh
Thermal correction to Gibbs Free Energy 0.214859 Eh
Sum of electronic and zero-point Energies -897.491664 Eh
Sum of electronic and thermal Energies -897.475006 Eh
Sum of electronic and thermal Enthalpies -897.474062 Eh
Sum of electronic and thermal Free Energies -897.535823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2722 -0.7239 3.4407 3.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2844 -107.7402 -126.3532 5.2029 -14.4028 4.3413

Report data Creative Commons License
This HTML file Creative Commons License