GENERAL INFO

Title: 000082351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1180.68683469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0005 0.0038 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6335 -133.8836 -151.6755 -10.4893 -1.9934 -7.4898

JOB |

Energies

Energy Value Units
SCF Done: -1180.68684089 Eh
Zero-point correction 0.318384 Eh
Thermal correction to Energy 0.340252 Eh
Thermal correction to Enthalpy 0.341196 Eh
Thermal correction to Gibbs Free Energy 0.265268 Eh
Sum of electronic and zero-point Energies -1180.368457 Eh
Sum of electronic and thermal Energies -1180.346589 Eh
Sum of electronic and thermal Enthalpies -1180.345645 Eh
Sum of electronic and thermal Free Energies -1180.421573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0001 -0.0038 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3009 -132.7275 -153.1633 10.2236 -2.9070 5.5124

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