GENERAL INFO

Title: 000186753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112296
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: -1071.27956112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0511 -0.3555 -0.3104 4.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8835 -148.3867 -140.8014 2.9255 -5.4054 3.5060

JOB |

Energies

Energy Value Units
SCF Done: -1071.27943113 Eh
Zero-point correction 0.310075 Eh
Thermal correction to Energy 0.329046 Eh
Thermal correction to Enthalpy 0.329991 Eh
Thermal correction to Gibbs Free Energy 0.264330 Eh
Sum of electronic and zero-point Energies -1070.969356 Eh
Sum of electronic and thermal Energies -1070.950385 Eh
Sum of electronic and thermal Enthalpies -1070.949441 Eh
Sum of electronic and thermal Free Energies -1071.015101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0663 0.0369 -0.3104 4.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0130 -148.0365 -140.5916 4.9357 5.4014 -2.8144

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