GENERAL INFO

Title: 000112744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -698.350120905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0367 -3.7785 0.3307 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0341 -111.4309 -103.6873 12.7534 -1.4913 0.6941

JOB |

Energies

Energy Value Units
SCF Done: -698.350090536 Eh
Zero-point correction 0.360412 Eh
Thermal correction to Energy 0.377113 Eh
Thermal correction to Enthalpy 0.378057 Eh
Thermal correction to Gibbs Free Energy 0.318943 Eh
Sum of electronic and zero-point Energies -697.989678 Eh
Sum of electronic and thermal Energies -697.972977 Eh
Sum of electronic and thermal Enthalpies -697.972033 Eh
Sum of electronic and thermal Free Energies -698.031148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8992 -4.4580 0.3537 4.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4364 -118.3124 -103.7070 11.1893 -1.3414 1.2071

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