GENERAL INFO

Title: 000143343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.833847458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3500 1.4562 -0.3240 1.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3956 -113.5324 -104.1536 -9.4465 1.6254 0.6087

JOB |

Energies

Energy Value Units
SCF Done: -737.833852008 Eh
Zero-point correction 0.398619 Eh
Thermal correction to Energy 0.421125 Eh
Thermal correction to Enthalpy 0.422069 Eh
Thermal correction to Gibbs Free Energy 0.341469 Eh
Sum of electronic and zero-point Energies -737.435233 Eh
Sum of electronic and thermal Energies -737.412727 Eh
Sum of electronic and thermal Enthalpies -737.411783 Eh
Sum of electronic and thermal Free Energies -737.492383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 -1.4684 -0.2621 1.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3646 -113.5951 -104.1225 -9.5352 -1.2223 -0.2267

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