GENERAL INFO

Title: 000097322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -924.782265194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6005 2.3480 0.0769 2.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2773 -127.1800 -122.8597 4.5286 1.6488 -1.5894

JOB |

Energies

Energy Value Units
SCF Done: -924.782228973 Eh
Zero-point correction 0.381860 Eh
Thermal correction to Energy 0.401736 Eh
Thermal correction to Enthalpy 0.402680 Eh
Thermal correction to Gibbs Free Energy 0.335542 Eh
Sum of electronic and zero-point Energies -924.400369 Eh
Sum of electronic and thermal Energies -924.380493 Eh
Sum of electronic and thermal Enthalpies -924.379548 Eh
Sum of electronic and thermal Free Energies -924.446687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5743 2.3569 -0.2182 2.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0083 -127.0117 -123.0738 -4.1208 1.8829 1.8876

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