GENERAL INFO

Title: 000172904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107744
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: -659.090500513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4819 -0.9982 -0.9443 1.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9677 -98.1069 -98.1159 -5.0597 -9.3525 5.2902

JOB |

Energies

Energy Value Units
SCF Done: -659.090420070 Eh
Zero-point correction 0.329292 Eh
Thermal correction to Energy 0.347448 Eh
Thermal correction to Enthalpy 0.348392 Eh
Thermal correction to Gibbs Free Energy 0.279759 Eh
Sum of electronic and zero-point Energies -658.761128 Eh
Sum of electronic and thermal Energies -658.742972 Eh
Sum of electronic and thermal Enthalpies -658.742028 Eh
Sum of electronic and thermal Free Energies -658.810661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4822 1.1494 0.7524 1.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8259 -96.2935 -99.8769 6.7907 8.5642 4.9581

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