GENERAL INFO

Title: 000068344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -698.593404325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9572 0.4689 1.3464 1.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0038 -98.6277 -103.8985 2.1840 7.6983 -1.0762

JOB |

Energies

Energy Value Units
SCF Done: -698.593391589 Eh
Zero-point correction 0.371346 Eh
Thermal correction to Energy 0.391896 Eh
Thermal correction to Enthalpy 0.392840 Eh
Thermal correction to Gibbs Free Energy 0.316540 Eh
Sum of electronic and zero-point Energies -698.222046 Eh
Sum of electronic and thermal Energies -698.201496 Eh
Sum of electronic and thermal Enthalpies -698.200552 Eh
Sum of electronic and thermal Free Energies -698.276852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9567 0.4214 1.3623 1.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0399 -98.5600 -104.0019 1.9568 7.7978 -0.8988

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