GENERAL INFO

Title: 000043243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.076242448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2300 0.3217 0.0063 0.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3997 -59.7000 -65.1920 -0.9261 0.3426 -0.3865

JOB |

Energies

Energy Value Units
SCF Done: -390.076331310 Eh
Zero-point correction 0.229987 Eh
Thermal correction to Energy 0.241468 Eh
Thermal correction to Enthalpy 0.242412 Eh
Thermal correction to Gibbs Free Energy 0.192193 Eh
Sum of electronic and zero-point Energies -389.846344 Eh
Sum of electronic and thermal Energies -389.834863 Eh
Sum of electronic and thermal Enthalpies -389.833919 Eh
Sum of electronic and thermal Free Energies -389.884139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2167 0.3279 -0.0457 0.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3508 -59.7846 -65.2054 1.0178 0.1526 -0.3424

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