GENERAL INFO

Title: 000102805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.190704188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3089 -1.7911 -0.7063 1.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2133 -103.1655 -87.9688 -7.5133 -5.3978 0.7105

JOB |

Energies

Energy Value Units
SCF Done: -660.190676951 Eh
Zero-point correction 0.344870 Eh
Thermal correction to Energy 0.364859 Eh
Thermal correction to Enthalpy 0.365804 Eh
Thermal correction to Gibbs Free Energy 0.294543 Eh
Sum of electronic and zero-point Energies -659.845807 Eh
Sum of electronic and thermal Energies -659.825818 Eh
Sum of electronic and thermal Enthalpies -659.824873 Eh
Sum of electronic and thermal Free Energies -659.896134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2503 -1.8512 -0.5579 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3360 -103.0943 -88.9913 -8.0814 -5.4392 1.3821

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