GENERAL INFO

Title: 000070409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -876.669997138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5680 3.5874 0.0001 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3384 -115.4217 -128.1961 -5.4127 0.0004 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -876.669997130 Eh
Zero-point correction 0.249356 Eh
Thermal correction to Energy 0.264926 Eh
Thermal correction to Enthalpy 0.265870 Eh
Thermal correction to Gibbs Free Energy 0.204722 Eh
Sum of electronic and zero-point Energies -876.420641 Eh
Sum of electronic and thermal Energies -876.405071 Eh
Sum of electronic and thermal Enthalpies -876.404127 Eh
Sum of electronic and thermal Free Energies -876.465275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5503 3.5902 0.0013 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2617 -115.7553 -128.1961 -5.1973 -0.0012 -0.0086

Report data Creative Commons License
This HTML file Creative Commons License