GENERAL INFO

Title: 000127848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1117.67876633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3688 -1.0394 -0.2022 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8921 -152.5092 -152.4752 -18.8799 20.5102 4.1091

JOB |

Energies

Energy Value Units
SCF Done: -1117.67878748 Eh
Zero-point correction 0.471142 Eh
Thermal correction to Energy 0.495257 Eh
Thermal correction to Enthalpy 0.496201 Eh
Thermal correction to Gibbs Free Energy 0.417670 Eh
Sum of electronic and zero-point Energies -1117.207646 Eh
Sum of electronic and thermal Energies -1117.183531 Eh
Sum of electronic and thermal Enthalpies -1117.182587 Eh
Sum of electronic and thermal Free Energies -1117.261118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3582 -1.0847 -0.1935 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0200 -152.9893 -152.5562 -19.4337 20.5374 4.3841

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