GENERAL INFO

Title: 000021064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -659.034552386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2537 -3.0455 2.0201 4.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9796 -114.5724 -100.2829 -6.1878 4.8197 7.7644

JOB |

Energies

Energy Value Units
SCF Done: -659.034529641 Eh
Zero-point correction 0.324403 Eh
Thermal correction to Energy 0.342366 Eh
Thermal correction to Enthalpy 0.343311 Eh
Thermal correction to Gibbs Free Energy 0.276648 Eh
Sum of electronic and zero-point Energies -658.710127 Eh
Sum of electronic and thermal Energies -658.692163 Eh
Sum of electronic and thermal Enthalpies -658.691219 Eh
Sum of electronic and thermal Free Energies -658.757882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1534 -4.7530 -1.1534 4.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8235 -113.1425 -97.1875 -11.4731 0.2985 -2.7087

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