GENERAL INFO

Title: 000245042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO4
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: -1125.30930703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1698 -7.4669 0.1021 7.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5358 -147.2726 -146.6592 7.7183 0.9881 -1.3264

JOB |

Energies

Energy Value Units
SCF Done: -1125.30931314 Eh
Zero-point correction 0.299832 Eh
Thermal correction to Energy 0.320975 Eh
Thermal correction to Enthalpy 0.321919 Eh
Thermal correction to Gibbs Free Energy 0.248865 Eh
Sum of electronic and zero-point Energies -1125.009481 Eh
Sum of electronic and thermal Energies -1124.988338 Eh
Sum of electronic and thermal Enthalpies -1124.987394 Eh
Sum of electronic and thermal Free Energies -1125.060449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2338 -7.4267 0.5732 7.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8028 -147.4802 -146.4673 6.6215 0.1784 -1.5221

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