GENERAL INFO

Title: 000041508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.425515540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4129 0.1690 0.1546 0.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2912 -70.6239 -77.1893 -1.0264 2.2676 0.9877

JOB |

Energies

Energy Value Units
SCF Done: -467.425522826 Eh
Zero-point correction 0.264230 Eh
Thermal correction to Energy 0.276746 Eh
Thermal correction to Enthalpy 0.277690 Eh
Thermal correction to Gibbs Free Energy 0.226142 Eh
Sum of electronic and zero-point Energies -467.161293 Eh
Sum of electronic and thermal Energies -467.148777 Eh
Sum of electronic and thermal Enthalpies -467.147833 Eh
Sum of electronic and thermal Free Energies -467.199380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4128 -0.1516 0.1723 0.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4885 -70.7431 -76.9474 -1.2251 -2.3320 -1.3386

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