GENERAL INFO

Title: 000018027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -742.402395598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3048 2.9441 -0.5996 3.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1111 -121.6905 -113.6785 26.7147 -5.5241 1.0968

JOB |

Energies

Energy Value Units
SCF Done: -742.402256611 Eh
Zero-point correction 0.472405 Eh
Thermal correction to Energy 0.497281 Eh
Thermal correction to Enthalpy 0.498225 Eh
Thermal correction to Gibbs Free Energy 0.411162 Eh
Sum of electronic and zero-point Energies -741.929852 Eh
Sum of electronic and thermal Energies -741.904976 Eh
Sum of electronic and thermal Enthalpies -741.904032 Eh
Sum of electronic and thermal Free Energies -741.991094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3013 -2.9866 0.3320 3.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1175 -122.0008 -113.5010 -27.4543 3.0993 0.1731

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