GENERAL INFO

Title: 000036182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23963
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: -811.581825647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9847 1.8970 0.0251 2.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2820 -113.4244 -118.8398 -8.5002 -0.1816 -0.0605

JOB |

Energies

Energy Value Units
SCF Done: -811.581827813 Eh
Zero-point correction 0.366227 Eh
Thermal correction to Energy 0.387945 Eh
Thermal correction to Enthalpy 0.388889 Eh
Thermal correction to Gibbs Free Energy 0.313796 Eh
Sum of electronic and zero-point Energies -811.215601 Eh
Sum of electronic and thermal Energies -811.193883 Eh
Sum of electronic and thermal Enthalpies -811.192939 Eh
Sum of electronic and thermal Free Energies -811.268032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9921 1.8894 -0.0062 2.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3343 -113.5600 -118.8375 -8.6553 0.0316 0.0057

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