GENERAL INFO

Title: 000004764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1070.06594572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6898 0.5005 -7.5312 7.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9222 -127.3537 -141.0922 -5.5964 -3.7158 5.7293

JOB |

Energies

Energy Value Units
SCF Done: -1070.06593948 Eh
Zero-point correction 0.283852 Eh
Thermal correction to Energy 0.303308 Eh
Thermal correction to Enthalpy 0.304252 Eh
Thermal correction to Gibbs Free Energy 0.235007 Eh
Sum of electronic and zero-point Energies -1069.782087 Eh
Sum of electronic and thermal Energies -1069.762632 Eh
Sum of electronic and thermal Enthalpies -1069.761688 Eh
Sum of electronic and thermal Free Energies -1069.830933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9922 -0.7241 -7.4791 7.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9730 -127.5072 -141.1203 -5.7424 3.1695 -6.3921

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