GENERAL INFO

Title: 000130453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 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: -897.812936199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6809 2.9830 -0.1151 4.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3806 -99.2412 -127.7650 -21.2799 0.5882 -0.5086

JOB |

Energies

Energy Value Units
SCF Done: -897.812913853 Eh
Zero-point correction 0.260671 Eh
Thermal correction to Energy 0.277348 Eh
Thermal correction to Enthalpy 0.278292 Eh
Thermal correction to Gibbs Free Energy 0.216007 Eh
Sum of electronic and zero-point Energies -897.552243 Eh
Sum of electronic and thermal Energies -897.535566 Eh
Sum of electronic and thermal Enthalpies -897.534622 Eh
Sum of electronic and thermal Free Energies -897.596907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5793 -3.0735 0.0064 4.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2273 -100.6497 -127.7691 21.5173 -0.0456 -0.0103

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