GENERAL INFO

Title: 000056439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1181.88588603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1402 5.1589 2.4931 7.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7243 -139.4163 -153.0264 8.7842 11.7447 -0.4047

JOB |

Energies

Energy Value Units
SCF Done: -1181.88584880 Eh
Zero-point correction 0.340604 Eh
Thermal correction to Energy 0.363661 Eh
Thermal correction to Enthalpy 0.364606 Eh
Thermal correction to Gibbs Free Energy 0.286014 Eh
Sum of electronic and zero-point Energies -1181.545245 Eh
Sum of electronic and thermal Energies -1181.522187 Eh
Sum of electronic and thermal Enthalpies -1181.521243 Eh
Sum of electronic and thermal Free Energies -1181.599835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6377 5.5486 2.4395 7.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2878 -141.7838 -153.3297 10.8681 11.2800 -2.0395

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