GENERAL INFO

Title: 000189634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 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: -800.542610855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3664 -1.1568 -0.0905 1.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8828 -98.8598 -117.0043 -7.6518 -0.8071 1.4872

JOB |

Energies

Energy Value Units
SCF Done: -800.542606763 Eh
Zero-point correction 0.236493 Eh
Thermal correction to Energy 0.251574 Eh
Thermal correction to Enthalpy 0.252518 Eh
Thermal correction to Gibbs Free Energy 0.191430 Eh
Sum of electronic and zero-point Energies -800.306114 Eh
Sum of electronic and thermal Energies -800.291033 Eh
Sum of electronic and thermal Enthalpies -800.290088 Eh
Sum of electronic and thermal Free Energies -800.351176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3723 1.1585 -0.0063 1.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8020 -98.8459 -117.1262 7.5842 0.0219 -0.0380

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