GENERAL INFO

Title: 000149805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -972.617989457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8245 -4.1032 -0.0014 4.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7789 -123.3349 -142.4378 -12.2447 -0.0041 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -972.617981096 Eh
Zero-point correction 0.250425 Eh
Thermal correction to Energy 0.265734 Eh
Thermal correction to Enthalpy 0.266678 Eh
Thermal correction to Gibbs Free Energy 0.208033 Eh
Sum of electronic and zero-point Energies -972.367556 Eh
Sum of electronic and thermal Energies -972.352247 Eh
Sum of electronic and thermal Enthalpies -972.351303 Eh
Sum of electronic and thermal Free Energies -972.409948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2801 3.8683 -0.0014 4.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5286 -119.9793 -142.4367 -13.2755 0.0050 0.0085

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