GENERAL INFO

Title: 000085992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -660.556351757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1330 0.9729 -1.6386 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0217 -96.2395 -99.3247 4.1474 -6.3843 3.6116

JOB |

Energies

Energy Value Units
SCF Done: -660.556334086 Eh
Zero-point correction 0.365323 Eh
Thermal correction to Energy 0.385313 Eh
Thermal correction to Enthalpy 0.386257 Eh
Thermal correction to Gibbs Free Energy 0.314452 Eh
Sum of electronic and zero-point Energies -660.191011 Eh
Sum of electronic and thermal Energies -660.171021 Eh
Sum of electronic and thermal Enthalpies -660.170077 Eh
Sum of electronic and thermal Free Energies -660.241882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1247 0.8059 1.7326 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0605 -95.6032 -100.1175 -3.5485 -6.8194 -3.3141

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