GENERAL INFO

Title: 000109234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -777.025261963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3116 -1.8195 1.9428 3.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1974 -119.5944 -114.9468 7.1002 -1.3507 6.1282

JOB |

Energies

Energy Value Units
SCF Done: -777.025268897 Eh
Zero-point correction 0.422819 Eh
Thermal correction to Energy 0.447232 Eh
Thermal correction to Enthalpy 0.448176 Eh
Thermal correction to Gibbs Free Energy 0.366029 Eh
Sum of electronic and zero-point Energies -776.602450 Eh
Sum of electronic and thermal Energies -776.578037 Eh
Sum of electronic and thermal Enthalpies -776.577093 Eh
Sum of electronic and thermal Free Energies -776.659240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 1.6539 -1.8487 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2895 -118.8074 -114.9035 -8.3239 2.1285 5.8801

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