GENERAL INFO

Title: 000178931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 2
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: -735.436303675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 -2.4990 1.5611 3.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7079 -109.4217 -105.5322 8.5351 -4.6760 1.0513

JOB |

Energies

Energy Value Units
SCF Done: -735.436298551 Eh
Zero-point correction 0.357511 Eh
Thermal correction to Energy 0.375542 Eh
Thermal correction to Enthalpy 0.376487 Eh
Thermal correction to Gibbs Free Energy 0.313321 Eh
Sum of electronic and zero-point Energies -735.078787 Eh
Sum of electronic and thermal Energies -735.060756 Eh
Sum of electronic and thermal Enthalpies -735.059812 Eh
Sum of electronic and thermal Free Energies -735.122977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6284 2.1527 2.0164 3.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7364 -109.0375 -105.9859 7.4358 6.3509 -1.7484

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