GENERAL INFO

Title: 000109320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.058378259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9127 0.3479 -1.4414 1.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4560 -107.4957 -112.6278 1.1239 -9.3738 0.5614

JOB |

Energies

Energy Value Units
SCF Done: -739.058349053 Eh
Zero-point correction 0.422009 Eh
Thermal correction to Energy 0.444417 Eh
Thermal correction to Enthalpy 0.445362 Eh
Thermal correction to Gibbs Free Energy 0.366643 Eh
Sum of electronic and zero-point Energies -738.636340 Eh
Sum of electronic and thermal Energies -738.613932 Eh
Sum of electronic and thermal Enthalpies -738.612987 Eh
Sum of electronic and thermal Free Energies -738.691706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8972 0.4559 -1.4203 1.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3737 -107.6561 -112.6508 1.7902 -9.2943 1.0579

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