GENERAL INFO

Title: 000275034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26
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: -852.791207651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3715 -120.5809 -137.9947 0.0000 -0.0011 -0.4176

JOB |

Energies

Energy Value Units
SCF Done: -852.791194153 Eh
Zero-point correction 0.409574 Eh
Thermal correction to Energy 0.431106 Eh
Thermal correction to Enthalpy 0.432050 Eh
Thermal correction to Gibbs Free Energy 0.360219 Eh
Sum of electronic and zero-point Energies -852.381620 Eh
Sum of electronic and thermal Energies -852.360088 Eh
Sum of electronic and thermal Enthalpies -852.359144 Eh
Sum of electronic and thermal Free Energies -852.430975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3716 -120.5713 -138.0045 0.0000 -0.0015 -0.0064

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