GENERAL INFO

Title: 000079553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51291
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: -739.058809421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1475 -1.6060 0.0365 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9072 -114.5982 -105.6318 10.8481 -0.1253 0.5194

JOB |

Energies

Energy Value Units
SCF Done: -739.058811709 Eh
Zero-point correction 0.422374 Eh
Thermal correction to Energy 0.445183 Eh
Thermal correction to Enthalpy 0.446127 Eh
Thermal correction to Gibbs Free Energy 0.365597 Eh
Sum of electronic and zero-point Energies -738.636438 Eh
Sum of electronic and thermal Energies -738.613629 Eh
Sum of electronic and thermal Enthalpies -738.612685 Eh
Sum of electronic and thermal Free Energies -738.693214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1475 -1.6061 -0.0328 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0401 -114.6442 -105.6072 10.9459 0.3415 0.0993

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