GENERAL INFO

Title: 000008680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8542
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: -388.916619957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4029 -0.0730 -0.0088 0.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5995 -63.6170 -59.1772 -1.6152 -0.6443 -3.6478

JOB |

Energies

Energy Value Units
SCF Done: -388.916614089 Eh
Zero-point correction 0.209612 Eh
Thermal correction to Energy 0.219801 Eh
Thermal correction to Enthalpy 0.220745 Eh
Thermal correction to Gibbs Free Energy 0.173800 Eh
Sum of electronic and zero-point Energies -388.707002 Eh
Sum of electronic and thermal Energies -388.696814 Eh
Sum of electronic and thermal Enthalpies -388.695869 Eh
Sum of electronic and thermal Free Energies -388.742814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4045 0.0538 -0.0330 0.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6467 -64.9273 -57.9335 1.4425 -0.7091 2.4854

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