GENERAL INFO

Title: 000114124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90152
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: -1049.01742385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 2.7155 1.8948 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5121 -139.1293 -131.5713 -1.8986 1.9196 -7.4619

JOB |

Energies

Energy Value Units
SCF Done: -1049.01749582 Eh
Zero-point correction 0.274590 Eh
Thermal correction to Energy 0.293338 Eh
Thermal correction to Enthalpy 0.294282 Eh
Thermal correction to Gibbs Free Energy 0.226151 Eh
Sum of electronic and zero-point Energies -1048.742905 Eh
Sum of electronic and thermal Energies -1048.724158 Eh
Sum of electronic and thermal Enthalpies -1048.723213 Eh
Sum of electronic and thermal Free Energies -1048.791345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1989 -2.1834 2.4852 3.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4101 -133.2036 -137.2712 -1.6526 -0.3373 7.8803

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