GENERAL INFO

Title: 000260982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O4
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: -1078.38150354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.8687 0.0043 0.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9060 -129.4756 -150.2362 0.0049 0.0005 -0.0579

JOB |

Energies

Energy Value Units
SCF Done: -1078.38150181 Eh
Zero-point correction 0.438215 Eh
Thermal correction to Energy 0.463481 Eh
Thermal correction to Enthalpy 0.464425 Eh
Thermal correction to Gibbs Free Energy 0.379918 Eh
Sum of electronic and zero-point Energies -1077.943286 Eh
Sum of electronic and thermal Energies -1077.918021 Eh
Sum of electronic and thermal Enthalpies -1077.917077 Eh
Sum of electronic and thermal Free Energies -1078.001584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 0.8687 -0.0022 0.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9060 -129.6077 -150.2364 -0.0050 0.0217 -0.0056

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