GENERAL INFO

Title: 000017877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11406
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: -388.923354322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8238 0.0004 -0.1355 0.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0736 -56.3594 -64.9505 -0.0005 -1.5247 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -388.923353382 Eh
Zero-point correction 0.209100 Eh
Thermal correction to Energy 0.219571 Eh
Thermal correction to Enthalpy 0.220515 Eh
Thermal correction to Gibbs Free Energy 0.174025 Eh
Sum of electronic and zero-point Energies -388.714253 Eh
Sum of electronic and thermal Energies -388.703783 Eh
Sum of electronic and thermal Enthalpies -388.702839 Eh
Sum of electronic and thermal Free Energies -388.749329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8230 0.0000 -0.1400 0.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2928 -56.3594 -64.9315 0.0000 -1.5513 0.0001

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