GENERAL INFO

Title: 000153431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1072.41715490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9260 1.8312 1.0782 2.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6310 -124.9184 -146.1424 1.9852 -9.7062 4.3299

JOB |

Energies

Energy Value Units
SCF Done: -1072.41716850 Eh
Zero-point correction 0.330362 Eh
Thermal correction to Energy 0.351267 Eh
Thermal correction to Enthalpy 0.352211 Eh
Thermal correction to Gibbs Free Energy 0.281232 Eh
Sum of electronic and zero-point Energies -1072.086807 Eh
Sum of electronic and thermal Energies -1072.065901 Eh
Sum of electronic and thermal Enthalpies -1072.064957 Eh
Sum of electronic and thermal Free Energies -1072.135937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9802 1.7868 1.1039 2.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9898 -124.9504 -146.0205 2.2834 -9.6898 4.3095

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