GENERAL INFO

Title: 000013403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10053
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: -388.925253312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2213 -0.2947 -0.0064 0.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9563 -57.1817 -65.0237 0.1083 1.1649 -0.5573

JOB |

Energies

Energy Value Units
SCF Done: -388.925253542 Eh
Zero-point correction 0.208292 Eh
Thermal correction to Energy 0.218359 Eh
Thermal correction to Enthalpy 0.219303 Eh
Thermal correction to Gibbs Free Energy 0.173123 Eh
Sum of electronic and zero-point Energies -388.716962 Eh
Sum of electronic and thermal Energies -388.706894 Eh
Sum of electronic and thermal Enthalpies -388.705950 Eh
Sum of electronic and thermal Free Energies -388.752130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2211 0.2950 -0.0059 0.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9818 -57.1980 -65.0261 0.0844 -1.1571 0.5542

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