GENERAL INFO

Title: 000078651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 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: -670.399952003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9788 -1.4490 -0.5137 2.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3672 -88.5915 -93.5611 4.8254 8.7527 4.0026

JOB |

Energies

Energy Value Units
SCF Done: -670.399974472 Eh
Zero-point correction 0.231797 Eh
Thermal correction to Energy 0.245602 Eh
Thermal correction to Enthalpy 0.246546 Eh
Thermal correction to Gibbs Free Energy 0.190781 Eh
Sum of electronic and zero-point Energies -670.168178 Eh
Sum of electronic and thermal Energies -670.154372 Eh
Sum of electronic and thermal Enthalpies -670.153428 Eh
Sum of electronic and thermal Free Energies -670.209194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8222 -1.7030 0.2387 2.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4934 -87.8746 -96.2504 7.2893 3.5168 -0.9214

Report data Creative Commons License
This HTML file Creative Commons License