GENERAL INFO

Title: 000015264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12581
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: -746.956589911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 -0.0303 0.0666 0.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8536 -127.4508 -123.9731 -0.6383 -0.8913 -0.9400

JOB |

Energies

Energy Value Units
SCF Done: -746.956598305 Eh
Zero-point correction 0.548128 Eh
Thermal correction to Energy 0.574592 Eh
Thermal correction to Enthalpy 0.575536 Eh
Thermal correction to Gibbs Free Energy 0.487778 Eh
Sum of electronic and zero-point Energies -746.408471 Eh
Sum of electronic and thermal Energies -746.382006 Eh
Sum of electronic and thermal Enthalpies -746.381062 Eh
Sum of electronic and thermal Free Energies -746.468820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 -0.0307 -0.0664 0.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8566 -127.4397 -123.9814 0.6335 -0.8864 0.9584

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