GENERAL INFO

Title: 000015979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11096
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: -746.950718453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0797 -0.1158 -0.0843 0.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7551 -125.6452 -126.8933 -0.5417 0.6517 -0.2204

JOB |

Energies

Energy Value Units
SCF Done: -746.950655956 Eh
Zero-point correction 0.548165 Eh
Thermal correction to Energy 0.573986 Eh
Thermal correction to Enthalpy 0.574931 Eh
Thermal correction to Gibbs Free Energy 0.490001 Eh
Sum of electronic and zero-point Energies -746.402491 Eh
Sum of electronic and thermal Energies -746.376670 Eh
Sum of electronic and thermal Enthalpies -746.375725 Eh
Sum of electronic and thermal Free Energies -746.460654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 0.1193 0.0767 0.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7296 -125.6690 -126.8920 0.5018 -0.6968 -0.2762

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