GENERAL INFO

Title: 000144068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20
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: -468.531974983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2327 -0.0776 0.0468 0.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8434 -74.4417 -76.0956 -0.1813 -0.1965 1.4833

JOB |

Energies

Energy Value Units
SCF Done: -468.531923924 Eh
Zero-point correction 0.290281 Eh
Thermal correction to Energy 0.301775 Eh
Thermal correction to Enthalpy 0.302719 Eh
Thermal correction to Gibbs Free Energy 0.254422 Eh
Sum of electronic and zero-point Energies -468.241643 Eh
Sum of electronic and thermal Energies -468.230149 Eh
Sum of electronic and thermal Enthalpies -468.229205 Eh
Sum of electronic and thermal Free Energies -468.277502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2335 0.0731 0.0522 0.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8625 -74.2385 -76.2987 -0.1885 0.1758 -1.3511

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