GENERAL INFO

Title: 000025404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17551
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: -739.058746662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7652 1.7130 -0.1143 1.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2465 -115.7499 -105.6652 -3.1230 0.3398 0.7015

JOB |

Energies

Energy Value Units
SCF Done: -739.058658216 Eh
Zero-point correction 0.421764 Eh
Thermal correction to Energy 0.443931 Eh
Thermal correction to Enthalpy 0.444875 Eh
Thermal correction to Gibbs Free Energy 0.365391 Eh
Sum of electronic and zero-point Energies -738.636894 Eh
Sum of electronic and thermal Energies -738.614728 Eh
Sum of electronic and thermal Enthalpies -738.613783 Eh
Sum of electronic and thermal Free Energies -738.693267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7684 -1.7154 0.0011 1.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1710 -115.8218 -105.6162 3.1693 -0.1515 0.0008

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