GENERAL INFO

Title: 000263128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O4
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: -1116.48884831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 3.7869 -4.5157 5.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7506 -153.4095 -153.2699 10.7559 -4.5359 5.6021

JOB |

Energies

Energy Value Units
SCF Done: -1116.48866650 Eh
Zero-point correction 0.443580 Eh
Thermal correction to Energy 0.469635 Eh
Thermal correction to Enthalpy 0.470580 Eh
Thermal correction to Gibbs Free Energy 0.383895 Eh
Sum of electronic and zero-point Energies -1116.045086 Eh
Sum of electronic and thermal Energies -1116.019031 Eh
Sum of electronic and thermal Enthalpies -1116.018087 Eh
Sum of electronic and thermal Free Energies -1116.104771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9433 4.8608 -3.3262 5.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0754 -153.0234 -151.6961 12.6021 -0.4978 5.8187

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