GENERAL INFO

Title: 000082660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28
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: -663.570370581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2883 -0.0252 0.5875 0.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5429 -107.3338 -103.9899 -2.0711 0.2681 1.4284

JOB |

Energies

Energy Value Units
SCF Done: -663.570323295 Eh
Zero-point correction 0.399348 Eh
Thermal correction to Energy 0.420952 Eh
Thermal correction to Enthalpy 0.421897 Eh
Thermal correction to Gibbs Free Energy 0.344906 Eh
Sum of electronic and zero-point Energies -663.170975 Eh
Sum of electronic and thermal Energies -663.149371 Eh
Sum of electronic and thermal Enthalpies -663.148427 Eh
Sum of electronic and thermal Free Energies -663.225417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 -0.1360 -0.5725 0.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3977 -106.6939 -103.8234 2.0579 0.4405 -1.1847

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