GENERAL INFO

Title: 000077871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1116.33142649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1798 -1.3751 0.2446 1.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5346 -136.5651 -150.7927 0.2027 3.7550 2.3966

JOB |

Energies

Energy Value Units
SCF Done: -1116.33136942 Eh
Zero-point correction 0.438257 Eh
Thermal correction to Energy 0.465391 Eh
Thermal correction to Enthalpy 0.466335 Eh
Thermal correction to Gibbs Free Energy 0.379411 Eh
Sum of electronic and zero-point Energies -1115.893112 Eh
Sum of electronic and thermal Energies -1115.865979 Eh
Sum of electronic and thermal Enthalpies -1115.865034 Eh
Sum of electronic and thermal Free Energies -1115.951959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0768 -1.3722 -0.3099 1.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5754 -136.6340 -150.9824 0.6079 3.9474 -0.9908

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