GENERAL INFO

Title: 000138091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.290999915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.2380 0.0251 0.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6247 -63.3210 -64.6683 -0.0864 1.0229 -0.4546

JOB |

Energies

Energy Value Units
SCF Done: -391.290978072 Eh
Zero-point correction 0.254618 Eh
Thermal correction to Energy 0.265752 Eh
Thermal correction to Enthalpy 0.266696 Eh
Thermal correction to Gibbs Free Energy 0.217950 Eh
Sum of electronic and zero-point Energies -391.036360 Eh
Sum of electronic and thermal Energies -391.025226 Eh
Sum of electronic and thermal Enthalpies -391.024282 Eh
Sum of electronic and thermal Free Energies -391.073028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 -0.2384 0.0199 0.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6671 -63.3079 -64.6476 -0.1081 1.0464 -0.4619

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