GENERAL INFO

Title: 000008410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -962.796044467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2441 -3.3028 -3.1718 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5171 -143.9242 -137.6033 -1.0474 -9.5168 -16.4266

JOB |

Energies

Energy Value Units
SCF Done: -962.796041319 Eh
Zero-point correction 0.385151 Eh
Thermal correction to Energy 0.407066 Eh
Thermal correction to Enthalpy 0.408010 Eh
Thermal correction to Gibbs Free Energy 0.327992 Eh
Sum of electronic and zero-point Energies -962.410890 Eh
Sum of electronic and thermal Energies -962.388976 Eh
Sum of electronic and thermal Enthalpies -962.388032 Eh
Sum of electronic and thermal Free Energies -962.468049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1156 3.3034 -3.1784 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4527 -144.5027 -137.6638 0.2752 8.4510 17.0968

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