GENERAL INFO

Title: 000136552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22
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: -507.890380027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 -0.1376 0.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3633 -83.3571 -82.2511 0.0017 0.0039 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -507.890672120 Eh
Zero-point correction 0.318976 Eh
Thermal correction to Energy 0.330939 Eh
Thermal correction to Enthalpy 0.331883 Eh
Thermal correction to Gibbs Free Energy 0.283510 Eh
Sum of electronic and zero-point Energies -507.571697 Eh
Sum of electronic and thermal Energies -507.559733 Eh
Sum of electronic and thermal Enthalpies -507.558789 Eh
Sum of electronic and thermal Free Energies -507.607162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0001 0.1381 0.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3549 -83.3607 -82.2428 -0.0035 0.0082 -0.0017

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