GENERAL INFO

Title: 000077226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -741.201688505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5747 0.6126 -2.5529 2.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9680 -113.4970 -119.1704 1.1336 -6.7079 3.6210

JOB |

Energies

Energy Value Units
SCF Done: -741.201736414 Eh
Zero-point correction 0.456885 Eh
Thermal correction to Energy 0.477384 Eh
Thermal correction to Enthalpy 0.478329 Eh
Thermal correction to Gibbs Free Energy 0.407057 Eh
Sum of electronic and zero-point Energies -740.744852 Eh
Sum of electronic and thermal Energies -740.724352 Eh
Sum of electronic and thermal Enthalpies -740.723408 Eh
Sum of electronic and thermal Free Energies -740.794680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6679 0.5214 -2.5508 2.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5927 -113.7032 -119.3841 0.5898 -6.2102 4.4847

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