GENERAL INFO

Title: 000093331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59358
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: -391.267078309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6111 -0.0278 -0.1111 0.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9211 -64.7026 -63.3052 0.2055 0.1507 1.3811

JOB |

Energies

Energy Value Units
SCF Done: -391.267093993 Eh
Zero-point correction 0.256075 Eh
Thermal correction to Energy 0.266573 Eh
Thermal correction to Enthalpy 0.267517 Eh
Thermal correction to Gibbs Free Energy 0.220557 Eh
Sum of electronic and zero-point Energies -391.011019 Eh
Sum of electronic and thermal Energies -391.000521 Eh
Sum of electronic and thermal Enthalpies -390.999577 Eh
Sum of electronic and thermal Free Energies -391.046537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6111 -0.0253 0.1112 0.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9789 -64.6123 -63.3920 -0.2093 0.1383 -1.4225

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