GENERAL INFO

Title: 000177773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.140074640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 0.4354 0.1701 0.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8922 -90.9427 -95.7612 0.5751 1.1875 0.7455

JOB |

Energies

Energy Value Units
SCF Done: -585.140089675 Eh
Zero-point correction 0.349039 Eh
Thermal correction to Energy 0.365317 Eh
Thermal correction to Enthalpy 0.366261 Eh
Thermal correction to Gibbs Free Energy 0.306765 Eh
Sum of electronic and zero-point Energies -584.791050 Eh
Sum of electronic and thermal Energies -584.774773 Eh
Sum of electronic and thermal Enthalpies -584.773828 Eh
Sum of electronic and thermal Free Energies -584.833325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 -0.4318 0.1772 0.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8946 -90.9602 -95.7675 0.5690 -1.1704 -0.8061

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