GENERAL INFO

Title: 000026299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17050
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: -391.289714147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5739 -0.5872 0.2149 0.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2278 -64.2419 -64.7201 -1.9058 -0.5410 -0.6457

JOB |

Energies

Energy Value Units
SCF Done: -391.289651607 Eh
Zero-point correction 0.254229 Eh
Thermal correction to Energy 0.265344 Eh
Thermal correction to Enthalpy 0.266288 Eh
Thermal correction to Gibbs Free Energy 0.217852 Eh
Sum of electronic and zero-point Energies -391.035422 Eh
Sum of electronic and thermal Energies -391.024308 Eh
Sum of electronic and thermal Enthalpies -391.023364 Eh
Sum of electronic and thermal Free Energies -391.071800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5578 -0.6039 0.2111 0.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2240 -64.3428 -64.7251 -1.9806 -0.5324 -0.6470

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