GENERAL INFO

Title: 000213143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24
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: -737.401288407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3610 0.0000 0.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6599 -117.2500 -106.6560 -0.0010 0.2339 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -737.401296986 Eh
Zero-point correction 0.371450 Eh
Thermal correction to Energy 0.390066 Eh
Thermal correction to Enthalpy 0.391010 Eh
Thermal correction to Gibbs Free Energy 0.323331 Eh
Sum of electronic and zero-point Energies -737.029847 Eh
Sum of electronic and thermal Energies -737.011231 Eh
Sum of electronic and thermal Enthalpies -737.010287 Eh
Sum of electronic and thermal Free Energies -737.077966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3609 0.0000 0.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6643 -117.3044 -106.6510 0.0000 0.2137 -0.0013

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