GENERAL INFO

Title: 000278087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H36
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: -744.568819803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 -0.0969 -0.0134 0.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5375 -124.0872 -122.6266 -0.3233 0.1222 -1.5720

JOB |

Energies

Energy Value Units
SCF Done: -744.568837745 Eh
Zero-point correction 0.508535 Eh
Thermal correction to Energy 0.530785 Eh
Thermal correction to Enthalpy 0.531729 Eh
Thermal correction to Gibbs Free Energy 0.455066 Eh
Sum of electronic and zero-point Energies -744.060303 Eh
Sum of electronic and thermal Energies -744.038053 Eh
Sum of electronic and thermal Enthalpies -744.037108 Eh
Sum of electronic and thermal Free Energies -744.113772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 0.0975 -0.0110 0.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5455 -124.1239 -122.5713 -0.3178 -0.1113 1.5470

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