GENERAL INFO

Title: 000107033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86221
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: -811.550821734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9797 2.7609 -1.0594 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9895 -108.3998 -116.4964 -12.6697 4.7914 -4.2542

JOB |

Energies

Energy Value Units
SCF Done: -811.550733871 Eh
Zero-point correction 0.370248 Eh
Thermal correction to Energy 0.388065 Eh
Thermal correction to Enthalpy 0.389009 Eh
Thermal correction to Gibbs Free Energy 0.326161 Eh
Sum of electronic and zero-point Energies -811.180486 Eh
Sum of electronic and thermal Energies -811.162669 Eh
Sum of electronic and thermal Enthalpies -811.161725 Eh
Sum of electronic and thermal Free Energies -811.224573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0296 2.8850 -0.4729 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5967 -106.6433 -117.9551 -13.2512 2.1570 -2.0270

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