GENERAL INFO

Title: 000187604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1071.25905535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3891 -2.5153 1.5109 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7872 -126.9696 -141.0745 -2.6345 -8.5636 -1.3789

JOB |

Energies

Energy Value Units
SCF Done: -1071.25910429 Eh
Zero-point correction 0.309895 Eh
Thermal correction to Energy 0.328657 Eh
Thermal correction to Enthalpy 0.329602 Eh
Thermal correction to Gibbs Free Energy 0.264274 Eh
Sum of electronic and zero-point Energies -1070.949209 Eh
Sum of electronic and thermal Energies -1070.930447 Eh
Sum of electronic and thermal Enthalpies -1070.929503 Eh
Sum of electronic and thermal Free Energies -1070.994830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 2.6928 -1.5219 4.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3987 -126.8560 -140.9418 3.0381 8.5278 -1.7096

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