GENERAL INFO

Title: 000014922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 1
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: -662.650657989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6660 -0.6839 -1.8281 2.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9942 -97.0206 -103.7129 3.2709 12.1290 3.5721

JOB |

Energies

Energy Value Units
SCF Done: -662.650724901 Eh
Zero-point correction 0.393118 Eh
Thermal correction to Energy 0.414578 Eh
Thermal correction to Enthalpy 0.415523 Eh
Thermal correction to Gibbs Free Energy 0.339094 Eh
Sum of electronic and zero-point Energies -662.257607 Eh
Sum of electronic and thermal Energies -662.236146 Eh
Sum of electronic and thermal Enthalpies -662.235202 Eh
Sum of electronic and thermal Free Energies -662.311631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6709 -0.6313 1.8451 2.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9959 -97.1869 -103.6621 -2.9154 12.1394 -3.7710

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