GENERAL INFO

Title: 000106894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109096
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: -468.578572655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2294 0.3667 -0.4689 0.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1427 -76.5648 -75.7044 -0.7373 -1.0191 -0.4940

JOB |

Energies

Energy Value Units
SCF Done: -468.578581203 Eh
Zero-point correction 0.285180 Eh
Thermal correction to Energy 0.299089 Eh
Thermal correction to Enthalpy 0.300033 Eh
Thermal correction to Gibbs Free Energy 0.245840 Eh
Sum of electronic and zero-point Energies -468.293401 Eh
Sum of electronic and thermal Energies -468.279492 Eh
Sum of electronic and thermal Enthalpies -468.278548 Eh
Sum of electronic and thermal Free Energies -468.332741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2341 -0.3778 -0.4575 0.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1244 -76.5590 -75.7539 -0.6859 1.0374 0.5122

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