GENERAL INFO

Title: 000161937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101441
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: -735.410555823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 0.7339 0.0299 0.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1286 -103.3219 -105.7885 4.1393 1.6542 -8.3626

JOB |

Energies

Energy Value Units
SCF Done: -735.410527260 Eh
Zero-point correction 0.357513 Eh
Thermal correction to Energy 0.375562 Eh
Thermal correction to Enthalpy 0.376506 Eh
Thermal correction to Gibbs Free Energy 0.313346 Eh
Sum of electronic and zero-point Energies -735.053014 Eh
Sum of electronic and thermal Energies -735.034965 Eh
Sum of electronic and thermal Enthalpies -735.034021 Eh
Sum of electronic and thermal Free Energies -735.097181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 0.7343 -0.0171 0.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2359 -103.5747 -105.4852 -4.2113 1.6823 8.3680

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