GENERAL INFO

Title: 000119566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90469
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: -1124.08631130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2199 3.8172 -0.0892 9.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3657 -119.1768 -152.0749 -0.1077 -1.8682 4.7562

JOB |

Energies

Energy Value Units
SCF Done: -1124.08632220 Eh
Zero-point correction 0.279901 Eh
Thermal correction to Energy 0.298182 Eh
Thermal correction to Enthalpy 0.299126 Eh
Thermal correction to Gibbs Free Energy 0.234061 Eh
Sum of electronic and zero-point Energies -1123.806421 Eh
Sum of electronic and thermal Energies -1123.788140 Eh
Sum of electronic and thermal Enthalpies -1123.787196 Eh
Sum of electronic and thermal Free Energies -1123.852261 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2904 3.6615 -0.0915 9.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2118 -119.3558 -152.0490 0.2662 -1.8242 4.8343

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