GENERAL INFO

Title: 000164715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -708.429474424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1668 2.5429 1.6120 5.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9662 -98.5260 -98.0263 -3.7507 8.8622 -2.6339

JOB |

Energies

Energy Value Units
SCF Done: -708.429503674 Eh
Zero-point correction 0.239063 Eh
Thermal correction to Energy 0.252384 Eh
Thermal correction to Enthalpy 0.253328 Eh
Thermal correction to Gibbs Free Energy 0.197809 Eh
Sum of electronic and zero-point Energies -708.190441 Eh
Sum of electronic and thermal Energies -708.177120 Eh
Sum of electronic and thermal Enthalpies -708.176175 Eh
Sum of electronic and thermal Free Energies -708.231695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1420 2.2245 2.0790 5.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9181 -97.6393 -99.3065 -5.2043 8.2146 -2.6972

Report data Creative Commons License
This HTML file Creative Commons License