GENERAL INFO

Title: 000144337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 38
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: -859.864306580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0014 -0.0001 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7810 -142.3600 -138.3320 -0.6604 -0.3082 0.1941

JOB |

Energies

Energy Value Units
SCF Done: -859.864277187 Eh
Zero-point correction 0.544667 Eh
Thermal correction to Energy 0.569270 Eh
Thermal correction to Enthalpy 0.570214 Eh
Thermal correction to Gibbs Free Energy 0.493342 Eh
Sum of electronic and zero-point Energies -859.319610 Eh
Sum of electronic and thermal Energies -859.295007 Eh
Sum of electronic and thermal Enthalpies -859.294063 Eh
Sum of electronic and thermal Free Energies -859.370935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0014 0.0000 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8053 -142.3259 -138.3440 0.7978 -0.3009 0.0644

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