GENERAL INFO

Title: 000287811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184648
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: -1125.35188809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 -2.7897 1.4095 3.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2817 -127.0921 -149.9443 3.5079 -0.2112 12.8986

JOB |

Energies

Energy Value Units
SCF Done: -1125.35189322 Eh
Zero-point correction 0.300154 Eh
Thermal correction to Energy 0.321967 Eh
Thermal correction to Enthalpy 0.322911 Eh
Thermal correction to Gibbs Free Energy 0.247520 Eh
Sum of electronic and zero-point Energies -1125.051739 Eh
Sum of electronic and thermal Energies -1125.029927 Eh
Sum of electronic and thermal Enthalpies -1125.028982 Eh
Sum of electronic and thermal Free Energies -1125.104373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2076 2.6114 -1.8026 3.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6998 -121.8630 -153.0953 -5.0351 0.7153 8.5783

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