GENERAL INFO

Title: 000142503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.085011635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4185 -0.2516 -0.3995 0.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6192 -61.2899 -62.4096 -0.1023 0.1109 -0.7663

JOB |

Energies

Energy Value Units
SCF Done: -390.085009570 Eh
Zero-point correction 0.235235 Eh
Thermal correction to Energy 0.244285 Eh
Thermal correction to Enthalpy 0.245230 Eh
Thermal correction to Gibbs Free Energy 0.201849 Eh
Sum of electronic and zero-point Energies -389.849774 Eh
Sum of electronic and thermal Energies -389.840724 Eh
Sum of electronic and thermal Enthalpies -389.839780 Eh
Sum of electronic and thermal Free Energies -389.883161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3953 0.2868 0.3993 0.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6448 -61.3774 -62.3495 0.1935 -0.0933 -0.8209

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