GENERAL INFO

Title: 000079043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51704
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: -391.269590218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 -0.0713 0.1085 0.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5073 -64.1418 -63.0817 0.3234 -0.6163 -0.1520

JOB |

Energies

Energy Value Units
SCF Done: -391.269605800 Eh
Zero-point correction 0.254319 Eh
Thermal correction to Energy 0.265266 Eh
Thermal correction to Enthalpy 0.266210 Eh
Thermal correction to Gibbs Free Energy 0.218683 Eh
Sum of electronic and zero-point Energies -391.015287 Eh
Sum of electronic and thermal Energies -391.004340 Eh
Sum of electronic and thermal Enthalpies -391.003396 Eh
Sum of electronic and thermal Free Energies -391.050923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0168 0.0840 0.0985 0.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5315 -64.0819 -63.1196 0.3894 0.5439 0.2868

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