GENERAL INFO

Title: 000227635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O3
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: -774.951300933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2160 -3.2266 1.8483 3.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7695 -107.8985 -109.4622 9.2229 -4.9004 5.4684

JOB |

Energies

Energy Value Units
SCF Done: -774.951337632 Eh
Zero-point correction 0.398438 Eh
Thermal correction to Energy 0.419566 Eh
Thermal correction to Enthalpy 0.420510 Eh
Thermal correction to Gibbs Free Energy 0.346852 Eh
Sum of electronic and zero-point Energies -774.552900 Eh
Sum of electronic and thermal Energies -774.531771 Eh
Sum of electronic and thermal Enthalpies -774.530827 Eh
Sum of electronic and thermal Free Energies -774.604485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2189 3.1543 -2.3044 3.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7240 -113.7947 -111.1624 -5.6727 3.4319 7.4915

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