GENERAL INFO

Title: 000119149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 4
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: -1124.08722387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2170 -4.9574 0.3013 9.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5941 -132.1741 -152.1306 -15.1401 1.5864 -5.5138

JOB |

Energies

Energy Value Units
SCF Done: -1124.08724349 Eh
Zero-point correction 0.279940 Eh
Thermal correction to Energy 0.299166 Eh
Thermal correction to Enthalpy 0.300110 Eh
Thermal correction to Gibbs Free Energy 0.231350 Eh
Sum of electronic and zero-point Energies -1123.807303 Eh
Sum of electronic and thermal Energies -1123.788078 Eh
Sum of electronic and thermal Enthalpies -1123.787134 Eh
Sum of electronic and thermal Free Energies -1123.855893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2897 4.8392 0.2163 9.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2832 -131.3280 -152.1887 -15.1810 -1.5401 5.4928

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