GENERAL INFO

Title: 000110199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 1
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: -665.080625638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0425 1.4279 -0.0124 1.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6069 -106.0727 -102.7376 7.3364 -0.0643 0.0203

JOB |

Energies

Energy Value Units
SCF Done: -665.080624320 Eh
Zero-point correction 0.440730 Eh
Thermal correction to Energy 0.463014 Eh
Thermal correction to Enthalpy 0.463958 Eh
Thermal correction to Gibbs Free Energy 0.385492 Eh
Sum of electronic and zero-point Energies -664.639894 Eh
Sum of electronic and thermal Energies -664.617610 Eh
Sum of electronic and thermal Enthalpies -664.616666 Eh
Sum of electronic and thermal Free Energies -664.695132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0467 1.4279 0.0049 1.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5637 -106.1459 -102.7375 -7.3250 -0.0259 0.0043

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