GENERAL INFO

Title: 000183754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113142
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: -1117.66260068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5978 -3.8832 -2.2100 4.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8877 -158.3659 -148.8247 -10.4522 4.6557 11.6896

JOB |

Energies

Energy Value Units
SCF Done: -1117.66257741 Eh
Zero-point correction 0.466860 Eh
Thermal correction to Energy 0.492719 Eh
Thermal correction to Enthalpy 0.493663 Eh
Thermal correction to Gibbs Free Energy 0.414072 Eh
Sum of electronic and zero-point Energies -1117.195717 Eh
Sum of electronic and thermal Energies -1117.169858 Eh
Sum of electronic and thermal Enthalpies -1117.168914 Eh
Sum of electronic and thermal Free Energies -1117.248505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5711 3.9937 2.0105 4.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6035 -157.7078 -150.2641 9.9418 -5.2332 12.2551

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