GENERAL INFO

Title: 000100214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81724
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: -1181.76439810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.4830 0.0011 0.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6092 -147.5790 -150.1691 -0.0036 -5.1104 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1181.76439470 Eh
Zero-point correction 0.339045 Eh
Thermal correction to Energy 0.361477 Eh
Thermal correction to Enthalpy 0.362421 Eh
Thermal correction to Gibbs Free Energy 0.284794 Eh
Sum of electronic and zero-point Energies -1181.425350 Eh
Sum of electronic and thermal Energies -1181.402918 Eh
Sum of electronic and thermal Enthalpies -1181.401974 Eh
Sum of electronic and thermal Free Energies -1181.479600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.4829 0.0011 0.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7876 -147.4837 -149.9911 -0.0049 -4.8864 -0.0005

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