GENERAL INFO

Title: 000144181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77405
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: -391.258060040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2686 0.3700 -0.0799 0.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6751 -65.2205 -63.0747 0.6470 -0.0500 0.2309

JOB |

Energies

Energy Value Units
SCF Done: -391.258104785 Eh
Zero-point correction 0.250682 Eh
Thermal correction to Energy 0.262797 Eh
Thermal correction to Enthalpy 0.263741 Eh
Thermal correction to Gibbs Free Energy 0.214138 Eh
Sum of electronic and zero-point Energies -391.007423 Eh
Sum of electronic and thermal Energies -390.995308 Eh
Sum of electronic and thermal Enthalpies -390.994364 Eh
Sum of electronic and thermal Free Energies -391.043966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.4574 0.0779 0.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1436 -64.7885 -63.0712 -0.0231 0.0133 0.1765

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