GENERAL INFO

Title: 000092750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59836
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: -1042.51431179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8956 -0.9170 0.1412 4.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0727 -134.4873 -143.1539 7.8879 19.1684 -1.3692

JOB |

Energies

Energy Value Units
SCF Done: -1042.51432702 Eh
Zero-point correction 0.466061 Eh
Thermal correction to Energy 0.489325 Eh
Thermal correction to Enthalpy 0.490270 Eh
Thermal correction to Gibbs Free Energy 0.415335 Eh
Sum of electronic and zero-point Energies -1042.048266 Eh
Sum of electronic and thermal Energies -1042.025002 Eh
Sum of electronic and thermal Enthalpies -1042.024057 Eh
Sum of electronic and thermal Free Energies -1042.098992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8955 -0.9133 0.1746 4.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1564 -134.5011 -143.7102 7.2377 20.3721 -1.2059

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