GENERAL INFO

Title: 000076267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -973.897121635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0302 0.8915 -0.0594 2.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7515 -126.6049 -134.8953 -15.3881 -0.5437 3.5376

JOB |

Energies

Energy Value Units
SCF Done: -973.897127988 Eh
Zero-point correction 0.272742 Eh
Thermal correction to Energy 0.289792 Eh
Thermal correction to Enthalpy 0.290736 Eh
Thermal correction to Gibbs Free Energy 0.227171 Eh
Sum of electronic and zero-point Energies -973.624386 Eh
Sum of electronic and thermal Energies -973.607336 Eh
Sum of electronic and thermal Enthalpies -973.606392 Eh
Sum of electronic and thermal Free Energies -973.669957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0262 -0.8980 0.0882 2.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7101 -126.4375 -135.2447 15.3884 -0.5131 2.9391

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