GENERAL INFO

Title: 000153295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98318
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: -1071.27744647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2570 0.5733 0.2580 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5101 -114.4023 -151.2939 -3.3997 4.3032 1.6802

JOB |

Energies

Energy Value Units
SCF Done: -1071.27745404 Eh
Zero-point correction 0.309575 Eh
Thermal correction to Energy 0.328182 Eh
Thermal correction to Enthalpy 0.329126 Eh
Thermal correction to Gibbs Free Energy 0.264135 Eh
Sum of electronic and zero-point Energies -1070.967879 Eh
Sum of electronic and thermal Energies -1070.949272 Eh
Sum of electronic and thermal Enthalpies -1070.948328 Eh
Sum of electronic and thermal Free Energies -1071.013319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2615 0.5586 0.2503 2.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4458 -114.4691 -151.2273 -3.2736 4.5043 1.8970

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