GENERAL INFO

Title: 000106861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 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: -1179.47715613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4939 0.7128 -1.9535 4.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5754 -147.9483 -138.2524 5.4746 -6.7811 4.7718

JOB |

Energies

Energy Value Units
SCF Done: -1179.47716034 Eh
Zero-point correction 0.294460 Eh
Thermal correction to Energy 0.316093 Eh
Thermal correction to Enthalpy 0.317037 Eh
Thermal correction to Gibbs Free Energy 0.241094 Eh
Sum of electronic and zero-point Energies -1179.182701 Eh
Sum of electronic and thermal Energies -1179.161067 Eh
Sum of electronic and thermal Enthalpies -1179.160123 Eh
Sum of electronic and thermal Free Energies -1179.236066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5061 0.7570 1.9143 4.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1262 -147.5981 -138.8026 -5.5647 -6.8474 -4.9551

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