GENERAL INFO

Title: 000150968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -965.197476462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9879 -0.1006 4.7160 6.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0564 -128.9940 -127.8528 -12.5626 5.8095 -3.5930

JOB |

Energies

Energy Value Units
SCF Done: -965.197481584 Eh
Zero-point correction 0.433736 Eh
Thermal correction to Energy 0.454644 Eh
Thermal correction to Enthalpy 0.455589 Eh
Thermal correction to Gibbs Free Energy 0.385950 Eh
Sum of electronic and zero-point Energies -964.763745 Eh
Sum of electronic and thermal Energies -964.742837 Eh
Sum of electronic and thermal Enthalpies -964.741893 Eh
Sum of electronic and thermal Free Energies -964.811531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0086 -0.0733 4.6945 6.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7657 -129.1936 -127.9424 -12.8621 6.2074 -3.4814

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