GENERAL INFO

Title: 000117134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89753
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: -777.007450180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2199 0.2230 -0.1347 0.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6773 -118.2099 -108.0194 1.5189 0.7928 -0.0995

JOB |

Energies

Energy Value Units
SCF Done: -777.007465096 Eh
Zero-point correction 0.426225 Eh
Thermal correction to Energy 0.450450 Eh
Thermal correction to Enthalpy 0.451394 Eh
Thermal correction to Gibbs Free Energy 0.366727 Eh
Sum of electronic and zero-point Energies -776.581240 Eh
Sum of electronic and thermal Energies -776.557015 Eh
Sum of electronic and thermal Enthalpies -776.556071 Eh
Sum of electronic and thermal Free Energies -776.640739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2137 0.2306 0.1321 0.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6733 -118.3117 -108.0200 -1.1683 0.7897 0.2395

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