GENERAL INFO

Title: 000195750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -707.257750888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0958 -2.0420 0.0001 2.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6564 -78.1220 -105.2747 -1.3190 -0.0012 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -707.257752140 Eh
Zero-point correction 0.216906 Eh
Thermal correction to Energy 0.228877 Eh
Thermal correction to Enthalpy 0.229821 Eh
Thermal correction to Gibbs Free Energy 0.179081 Eh
Sum of electronic and zero-point Energies -707.040846 Eh
Sum of electronic and thermal Energies -707.028876 Eh
Sum of electronic and thermal Enthalpies -707.027931 Eh
Sum of electronic and thermal Free Energies -707.078671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1111 -2.0412 0.0004 2.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6650 -78.0560 -105.2748 1.1145 -0.0007 0.0003

Report data Creative Commons License
This HTML file Creative Commons License