GENERAL INFO

Title: 000270179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO2
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: -973.900902789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8378 -0.1436 0.0018 0.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8260 -115.6294 -138.7102 -8.7587 2.1120 -4.0599

JOB |

Energies

Energy Value Units
SCF Done: -973.900881850 Eh
Zero-point correction 0.272151 Eh
Thermal correction to Energy 0.288625 Eh
Thermal correction to Enthalpy 0.289569 Eh
Thermal correction to Gibbs Free Energy 0.227546 Eh
Sum of electronic and zero-point Energies -973.628731 Eh
Sum of electronic and thermal Energies -973.612257 Eh
Sum of electronic and thermal Enthalpies -973.611313 Eh
Sum of electronic and thermal Free Energies -973.673336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8321 -0.1751 -0.0004 0.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0874 -115.6464 -139.3962 8.6910 0.3328 0.6809

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