GENERAL INFO

Title: 000158113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.23794109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1371 2.2537 1.3990 2.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5532 -124.5132 -142.5280 -0.5760 0.0840 -1.0818

JOB |

Energies

Energy Value Units
SCF Done: -1003.23793307 Eh
Zero-point correction 0.429769 Eh
Thermal correction to Energy 0.455858 Eh
Thermal correction to Enthalpy 0.456802 Eh
Thermal correction to Gibbs Free Energy 0.371922 Eh
Sum of electronic and zero-point Energies -1002.808164 Eh
Sum of electronic and thermal Energies -1002.782075 Eh
Sum of electronic and thermal Enthalpies -1002.781131 Eh
Sum of electronic and thermal Free Energies -1002.866011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 2.2733 1.3711 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5486 -124.2948 -143.0411 -0.8494 0.0252 -1.6761

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