GENERAL INFO

Title: 000182870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1038.94379095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1098 2.6095 0.3707 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5059 -130.6440 -146.0056 7.3502 1.2866 2.2525

JOB |

Energies

Energy Value Units
SCF Done: -1038.94360533 Eh
Zero-point correction 0.396453 Eh
Thermal correction to Energy 0.419002 Eh
Thermal correction to Enthalpy 0.419946 Eh
Thermal correction to Gibbs Free Energy 0.341102 Eh
Sum of electronic and zero-point Energies -1038.547152 Eh
Sum of electronic and thermal Energies -1038.524603 Eh
Sum of electronic and thermal Enthalpies -1038.523659 Eh
Sum of electronic and thermal Free Energies -1038.602504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1941 2.6306 -0.0265 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1379 -130.3123 -146.3323 -6.4863 -0.1018 0.0939

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