GENERAL INFO

Title: 000088001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 3
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: -1049.06026956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2175 1.7791 -0.0381 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9805 -139.9414 -140.1087 -15.1631 -0.3718 3.4931

JOB |

Energies

Energy Value Units
SCF Done: -1049.06025621 Eh
Zero-point correction 0.275730 Eh
Thermal correction to Energy 0.293481 Eh
Thermal correction to Enthalpy 0.294425 Eh
Thermal correction to Gibbs Free Energy 0.229686 Eh
Sum of electronic and zero-point Energies -1048.784526 Eh
Sum of electronic and thermal Energies -1048.766776 Eh
Sum of electronic and thermal Enthalpies -1048.765831 Eh
Sum of electronic and thermal Free Energies -1048.830570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2264 -1.7652 0.1034 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1778 -139.4079 -140.4310 15.2943 -0.6157 3.3556

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