GENERAL INFO

Title: 000007463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4390
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: -388.921706314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0361 -0.0140 -0.0584 0.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6158 -57.3885 -65.5224 -0.4592 0.1633 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -388.921705896 Eh
Zero-point correction 0.208440 Eh
Thermal correction to Energy 0.219188 Eh
Thermal correction to Enthalpy 0.220132 Eh
Thermal correction to Gibbs Free Energy 0.171308 Eh
Sum of electronic and zero-point Energies -388.713266 Eh
Sum of electronic and thermal Energies -388.702518 Eh
Sum of electronic and thermal Enthalpies -388.701574 Eh
Sum of electronic and thermal Free Energies -388.750398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 0.0138 0.0584 0.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6114 -57.3871 -65.5218 0.4598 -0.1728 0.0167

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