GENERAL INFO

Title: 000103242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 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: -914.910673948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9377 -5.9854 0.2672 6.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1442 -138.6411 -112.2894 14.0885 1.6549 -0.0829

JOB |

Energies

Energy Value Units
SCF Done: -914.910694804 Eh
Zero-point correction 0.267753 Eh
Thermal correction to Energy 0.285674 Eh
Thermal correction to Enthalpy 0.286619 Eh
Thermal correction to Gibbs Free Energy 0.217894 Eh
Sum of electronic and zero-point Energies -914.642942 Eh
Sum of electronic and thermal Energies -914.625020 Eh
Sum of electronic and thermal Enthalpies -914.624076 Eh
Sum of electronic and thermal Free Energies -914.692801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2661 -6.2743 0.1559 6.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6211 -141.3592 -112.2209 11.8699 1.8293 -0.7249

Report data Creative Commons License
This HTML file Creative Commons License