GENERAL INFO

Title: 000190997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -783.484368565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3826 0.3910 -1.3519 1.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9750 -101.1770 -107.9182 -2.2591 -4.7209 -3.6094

JOB |

Energies

Energy Value Units
SCF Done: -783.484371335 Eh
Zero-point correction 0.239162 Eh
Thermal correction to Energy 0.254563 Eh
Thermal correction to Enthalpy 0.255508 Eh
Thermal correction to Gibbs Free Energy 0.196728 Eh
Sum of electronic and zero-point Energies -783.245210 Eh
Sum of electronic and thermal Energies -783.229808 Eh
Sum of electronic and thermal Enthalpies -783.228864 Eh
Sum of electronic and thermal Free Energies -783.287643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3615 -0.2808 -1.4000 1.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7953 -101.8107 -107.5443 -2.1812 4.1060 4.0145

Report data Creative Commons License
This HTML file Creative Commons License