GENERAL INFO

Title: 000298667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H40
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: -746.953144880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 0.0137 -0.0562 0.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0975 -127.4271 -126.0788 0.4926 -0.6010 -0.4964

JOB |

Energies

Energy Value Units
SCF Done: -746.952990057 Eh
Zero-point correction 0.547177 Eh
Thermal correction to Energy 0.572343 Eh
Thermal correction to Enthalpy 0.573287 Eh
Thermal correction to Gibbs Free Energy 0.487191 Eh
Sum of electronic and zero-point Energies -746.405813 Eh
Sum of electronic and thermal Energies -746.380647 Eh
Sum of electronic and thermal Enthalpies -746.379703 Eh
Sum of electronic and thermal Free Energies -746.465799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0589 -0.0189 0.0562 0.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1811 -127.3519 -126.0710 -0.4240 0.5505 -0.5451

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