GENERAL INFO

Title: 000144183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77403
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: -390.017225971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.9831 0.0012 0.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2337 -61.3268 -63.1198 0.0040 -0.0057 1.3929

JOB |

Energies

Energy Value Units
SCF Done: -390.017255256 Eh
Zero-point correction 0.226744 Eh
Thermal correction to Energy 0.238832 Eh
Thermal correction to Enthalpy 0.239776 Eh
Thermal correction to Gibbs Free Energy 0.190267 Eh
Sum of electronic and zero-point Energies -389.790511 Eh
Sum of electronic and thermal Energies -389.778424 Eh
Sum of electronic and thermal Enthalpies -389.777479 Eh
Sum of electronic and thermal Free Energies -389.826988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.9652 0.1846 0.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2313 -60.9898 -63.6050 -0.0051 -0.0004 1.0685

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