GENERAL INFO

Title: 000249701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153134
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: -1078.41552147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6761 2.0992 2.3418 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3721 -137.3149 -148.8764 8.4716 19.5959 -2.4597

JOB |

Energies

Energy Value Units
SCF Done: -1078.41552451 Eh
Zero-point correction 0.440636 Eh
Thermal correction to Energy 0.463986 Eh
Thermal correction to Enthalpy 0.464930 Eh
Thermal correction to Gibbs Free Energy 0.389329 Eh
Sum of electronic and zero-point Energies -1077.974889 Eh
Sum of electronic and thermal Energies -1077.951539 Eh
Sum of electronic and thermal Enthalpies -1077.950595 Eh
Sum of electronic and thermal Free Energies -1078.026196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6560 2.0376 2.4261 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4536 -137.0699 -149.3210 7.9494 20.2296 -2.1461

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