GENERAL INFO

Title: 000185825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1074.78115877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0940 0.0005 0.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1091 -141.1887 -145.2271 -0.0103 -1.9948 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1074.78114487 Eh
Zero-point correction 0.373281 Eh
Thermal correction to Energy 0.395514 Eh
Thermal correction to Enthalpy 0.396458 Eh
Thermal correction to Gibbs Free Energy 0.318740 Eh
Sum of electronic and zero-point Energies -1074.407864 Eh
Sum of electronic and thermal Energies -1074.385631 Eh
Sum of electronic and thermal Enthalpies -1074.384687 Eh
Sum of electronic and thermal Free Energies -1074.462405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0942 -0.0003 0.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1813 -141.1708 -145.1527 -0.0038 2.3065 0.0001

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