GENERAL INFO

Title: 000089157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58259
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: -742.402816127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0508 -2.7958 0.1041 2.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4953 -122.3380 -113.4096 -10.7067 0.3886 0.3845

JOB |

Energies

Energy Value Units
SCF Done: -742.402827067 Eh
Zero-point correction 0.473268 Eh
Thermal correction to Energy 0.497860 Eh
Thermal correction to Enthalpy 0.498804 Eh
Thermal correction to Gibbs Free Energy 0.414291 Eh
Sum of electronic and zero-point Energies -741.929560 Eh
Sum of electronic and thermal Energies -741.904967 Eh
Sum of electronic and thermal Enthalpies -741.904023 Eh
Sum of electronic and thermal Free Energies -741.988536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 -2.7977 0.0158 2.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4938 -122.4035 -113.3934 -10.8500 0.0451 0.0251

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