GENERAL INFO

Title: 000150354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -1176.92882731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.9056 0.0001 2.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9882 -125.7520 -150.4277 -0.0020 0.0100 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1176.92882731 Eh
Zero-point correction 0.251963 Eh
Thermal correction to Energy 0.268969 Eh
Thermal correction to Enthalpy 0.269914 Eh
Thermal correction to Gibbs Free Energy 0.206617 Eh
Sum of electronic and zero-point Energies -1176.676864 Eh
Sum of electronic and thermal Energies -1176.659858 Eh
Sum of electronic and thermal Enthalpies -1176.658914 Eh
Sum of electronic and thermal Free Energies -1176.722211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.9056 0.0001 2.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9881 -125.5161 -150.4277 -0.0005 -0.0100 0.0020

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