GENERAL INFO

Title: 000286232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O2
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: -736.639030823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7083 3.7443 -1.2900 5.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6893 -115.4380 -104.4696 -6.5347 3.5390 4.0238

JOB |

Energies

Energy Value Units
SCF Done: -736.639016213 Eh
Zero-point correction 0.380894 Eh
Thermal correction to Energy 0.399003 Eh
Thermal correction to Enthalpy 0.399947 Eh
Thermal correction to Gibbs Free Energy 0.337466 Eh
Sum of electronic and zero-point Energies -736.258122 Eh
Sum of electronic and thermal Energies -736.240013 Eh
Sum of electronic and thermal Enthalpies -736.239069 Eh
Sum of electronic and thermal Free Energies -736.301550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6813 -3.8526 -1.0197 5.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0200 -116.4537 -103.9022 -7.0880 -2.9993 -3.1736

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