GENERAL INFO

Title: 000013627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9885
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: -388.926988487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 0.0003 -0.0311 0.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5254 -56.1827 -64.9527 0.0008 -1.2488 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -388.926989039 Eh
Zero-point correction 0.207800 Eh
Thermal correction to Energy 0.217322 Eh
Thermal correction to Enthalpy 0.218266 Eh
Thermal correction to Gibbs Free Energy 0.172830 Eh
Sum of electronic and zero-point Energies -388.719189 Eh
Sum of electronic and thermal Energies -388.709667 Eh
Sum of electronic and thermal Enthalpies -388.708723 Eh
Sum of electronic and thermal Free Energies -388.754159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 -0.0003 -0.0310 0.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5249 -56.1827 -64.9484 0.0007 1.2560 0.0000

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