GENERAL INFO

Title: 000185651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1042.51480307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4759 1.1492 1.4606 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1723 -147.0607 -145.0092 -17.1755 -3.3115 0.4917

JOB |

Energies

Energy Value Units
SCF Done: -1042.51476902 Eh
Zero-point correction 0.462728 Eh
Thermal correction to Energy 0.488058 Eh
Thermal correction to Enthalpy 0.489002 Eh
Thermal correction to Gibbs Free Energy 0.407008 Eh
Sum of electronic and zero-point Energies -1042.052041 Eh
Sum of electronic and thermal Energies -1042.026711 Eh
Sum of electronic and thermal Enthalpies -1042.025767 Eh
Sum of electronic and thermal Free Energies -1042.107761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4657 1.1075 1.4960 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8784 -147.4804 -145.0831 -17.0202 -3.9967 0.3491

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