GENERAL INFO

Title: 000012997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10366
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: -391.231210172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1115 -0.3848 0.0046 1.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8943 -64.1254 -64.0560 -1.1649 0.0020 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -391.231209143 Eh
Zero-point correction 0.250653 Eh
Thermal correction to Energy 0.263936 Eh
Thermal correction to Enthalpy 0.264880 Eh
Thermal correction to Gibbs Free Energy 0.210004 Eh
Sum of electronic and zero-point Energies -390.980556 Eh
Sum of electronic and thermal Energies -390.967273 Eh
Sum of electronic and thermal Enthalpies -390.966329 Eh
Sum of electronic and thermal Free Energies -391.021205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1086 0.3930 0.0006 1.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4665 -64.1141 -64.0561 -1.0159 -0.0020 0.0047

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