GENERAL INFO

Title: 000014095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9550
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: -388.921904674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0271 0.0004 -0.2140 0.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1395 -57.0910 -65.0632 -0.0029 1.7391 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -388.921903199 Eh
Zero-point correction 0.208818 Eh
Thermal correction to Energy 0.218724 Eh
Thermal correction to Enthalpy 0.219668 Eh
Thermal correction to Gibbs Free Energy 0.172797 Eh
Sum of electronic and zero-point Energies -388.713086 Eh
Sum of electronic and thermal Energies -388.703179 Eh
Sum of electronic and thermal Enthalpies -388.702235 Eh
Sum of electronic and thermal Free Energies -388.749106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0261 -0.0001 0.2142 0.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1291 -57.0910 -65.0857 -0.0007 1.7204 0.0008

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