GENERAL INFO

Title: 000112049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 2
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: -811.566855425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3529 -0.1250 -1.7269 1.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9639 -113.7208 -115.2051 -9.1677 4.1600 1.5118

JOB |

Energies

Energy Value Units
SCF Done: -811.566761318 Eh
Zero-point correction 0.367768 Eh
Thermal correction to Energy 0.388419 Eh
Thermal correction to Enthalpy 0.389363 Eh
Thermal correction to Gibbs Free Energy 0.316107 Eh
Sum of electronic and zero-point Energies -811.198993 Eh
Sum of electronic and thermal Energies -811.178342 Eh
Sum of electronic and thermal Enthalpies -811.177398 Eh
Sum of electronic and thermal Free Energies -811.250654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4139 -0.5707 -1.6203 1.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0357 -114.1679 -116.6405 -7.0103 5.6441 1.8586

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