GENERAL INFO

Title: 000271129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26
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: -738.599739414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.0585 0.0139 0.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0645 -114.3536 -118.0199 0.0117 -1.1134 -6.2298

JOB |

Energies

Energy Value Units
SCF Done: -738.599665875 Eh
Zero-point correction 0.394413 Eh
Thermal correction to Energy 0.414681 Eh
Thermal correction to Enthalpy 0.415625 Eh
Thermal correction to Gibbs Free Energy 0.343235 Eh
Sum of electronic and zero-point Energies -738.205253 Eh
Sum of electronic and thermal Energies -738.184985 Eh
Sum of electronic and thermal Enthalpies -738.184041 Eh
Sum of electronic and thermal Free Energies -738.256430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0495 0.0352 0.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0740 -122.6010 -109.7664 1.0731 -0.7023 0.8358

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