GENERAL INFO

Title: 000015653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.925235372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3454 0.2466 -0.0336 0.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2369 -57.2491 -64.8660 -0.8185 1.2630 1.1394

JOB |

Energies

Energy Value Units
SCF Done: -388.925253351 Eh
Zero-point correction 0.208345 Eh
Thermal correction to Energy 0.219282 Eh
Thermal correction to Enthalpy 0.220226 Eh
Thermal correction to Gibbs Free Energy 0.171238 Eh
Sum of electronic and zero-point Energies -388.716908 Eh
Sum of electronic and thermal Energies -388.705971 Eh
Sum of electronic and thermal Enthalpies -388.705027 Eh
Sum of electronic and thermal Free Energies -388.754015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3362 -0.2594 0.0312 0.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2321 -57.3415 -64.8471 0.8211 -1.2509 1.2231

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