GENERAL INFO

Title: 000244015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20
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: -658.888908864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3404 -0.4690 -0.1292 0.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1958 -96.1867 -102.0992 -2.5686 -3.4597 -5.1590

JOB |

Energies

Energy Value Units
SCF Done: -658.888919710 Eh
Zero-point correction 0.317247 Eh
Thermal correction to Energy 0.333178 Eh
Thermal correction to Enthalpy 0.334122 Eh
Thermal correction to Gibbs Free Energy 0.271857 Eh
Sum of electronic and zero-point Energies -658.571672 Eh
Sum of electronic and thermal Energies -658.555742 Eh
Sum of electronic and thermal Enthalpies -658.554798 Eh
Sum of electronic and thermal Free Energies -658.617063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3412 0.4658 0.1381 0.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2032 -96.0778 -102.2960 2.5168 3.5192 -5.0786

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