GENERAL INFO

Title: 000010812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6363
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: -388.921931416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1544 -0.3589 0.0570 0.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3781 -57.2366 -65.5149 1.0036 -0.1052 -0.0750

JOB |

Energies

Energy Value Units
SCF Done: -388.921927037 Eh
Zero-point correction 0.208556 Eh
Thermal correction to Energy 0.219286 Eh
Thermal correction to Enthalpy 0.220230 Eh
Thermal correction to Gibbs Free Energy 0.171375 Eh
Sum of electronic and zero-point Energies -388.713371 Eh
Sum of electronic and thermal Energies -388.702641 Eh
Sum of electronic and thermal Enthalpies -388.701697 Eh
Sum of electronic and thermal Free Energies -388.750552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1462 -0.3626 0.0556 0.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3581 -57.3345 -65.5151 1.0253 -0.1113 -0.0373

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