GENERAL INFO

Title: 000188011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118135
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: -1071.28050322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3414 -2.4487 -2.9275 3.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4002 -128.7670 -145.4297 0.0951 1.1053 -2.7336

JOB |

Energies

Energy Value Units
SCF Done: -1071.28055938 Eh
Zero-point correction 0.310662 Eh
Thermal correction to Energy 0.329052 Eh
Thermal correction to Enthalpy 0.329996 Eh
Thermal correction to Gibbs Free Energy 0.265831 Eh
Sum of electronic and zero-point Energies -1070.969897 Eh
Sum of electronic and thermal Energies -1070.951508 Eh
Sum of electronic and thermal Enthalpies -1070.950564 Eh
Sum of electronic and thermal Free Energies -1071.014728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4822 2.2995 -3.0274 3.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5014 -127.8732 -145.4987 0.2699 -1.9437 1.4398

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