GENERAL INFO

Title: 000093065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 40
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: -746.954303122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0626 0.0809 -0.0961 0.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9488 -126.3670 -125.8488 0.1302 0.3908 0.8073

JOB |

Energies

Energy Value Units
SCF Done: -746.954298588 Eh
Zero-point correction 0.548018 Eh
Thermal correction to Energy 0.574587 Eh
Thermal correction to Enthalpy 0.575531 Eh
Thermal correction to Gibbs Free Energy 0.486782 Eh
Sum of electronic and zero-point Energies -746.406281 Eh
Sum of electronic and thermal Energies -746.379711 Eh
Sum of electronic and thermal Enthalpies -746.378767 Eh
Sum of electronic and thermal Free Energies -746.467517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0626 -0.0776 -0.0988 0.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9496 -126.3102 -125.8986 0.1393 -0.3846 -0.8195

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