GENERAL INFO

Title: 000111776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88343
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: -698.347604041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8760 -1.0020 -0.1320 1.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7437 -102.1097 -108.2597 -4.0579 -1.1662 3.2980

JOB |

Energies

Energy Value Units
SCF Done: -698.347631800 Eh
Zero-point correction 0.357360 Eh
Thermal correction to Energy 0.376737 Eh
Thermal correction to Enthalpy 0.377681 Eh
Thermal correction to Gibbs Free Energy 0.306889 Eh
Sum of electronic and zero-point Energies -697.990272 Eh
Sum of electronic and thermal Energies -697.970895 Eh
Sum of electronic and thermal Enthalpies -697.969951 Eh
Sum of electronic and thermal Free Energies -698.040743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8954 -0.9833 0.1419 1.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7066 -101.3085 -109.4899 -3.7402 0.2224 1.3842

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