GENERAL INFO

Title: 000005174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -762.504738497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3122 2.1141 -0.2670 2.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5795 -96.4872 -104.0803 17.6884 2.6780 -1.1521

JOB |

Energies

Energy Value Units
SCF Done: -762.504730007 Eh
Zero-point correction 0.231013 Eh
Thermal correction to Energy 0.245728 Eh
Thermal correction to Enthalpy 0.246672 Eh
Thermal correction to Gibbs Free Energy 0.187785 Eh
Sum of electronic and zero-point Energies -762.273717 Eh
Sum of electronic and thermal Energies -762.259002 Eh
Sum of electronic and thermal Enthalpies -762.258058 Eh
Sum of electronic and thermal Free Energies -762.316945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4858 2.0076 0.1605 2.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4499 -93.5258 -105.2002 16.0236 5.3813 -1.1133

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