GENERAL INFO

Title: 000152125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98980
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: -1042.53020323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0647 4.3373 0.3975 7.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6933 -143.8186 -144.9255 -9.8844 -19.1741 -2.3539

JOB |

Energies

Energy Value Units
SCF Done: -1042.53021158 Eh
Zero-point correction 0.466162 Eh
Thermal correction to Energy 0.489229 Eh
Thermal correction to Enthalpy 0.490173 Eh
Thermal correction to Gibbs Free Energy 0.415371 Eh
Sum of electronic and zero-point Energies -1042.064049 Eh
Sum of electronic and thermal Energies -1042.040982 Eh
Sum of electronic and thermal Enthalpies -1042.040038 Eh
Sum of electronic and thermal Free Energies -1042.114841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0277 -4.3796 -0.4923 7.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3482 -143.6387 -145.1829 8.7273 19.6499 -2.1166

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