GENERAL INFO

Title: 000102029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82325
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: -965.223030059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8288 3.2075 0.7683 3.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6663 -141.0553 -131.8194 -17.7209 -5.1763 3.7022

JOB |

Energies

Energy Value Units
SCF Done: -965.223037606 Eh
Zero-point correction 0.433331 Eh
Thermal correction to Energy 0.454018 Eh
Thermal correction to Enthalpy 0.454963 Eh
Thermal correction to Gibbs Free Energy 0.386378 Eh
Sum of electronic and zero-point Energies -964.789707 Eh
Sum of electronic and thermal Energies -964.769019 Eh
Sum of electronic and thermal Enthalpies -964.768075 Eh
Sum of electronic and thermal Free Energies -964.836659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8076 3.2113 0.8021 3.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6672 -141.4417 -131.7822 -17.8991 -5.4717 3.4904

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