GENERAL INFO

Title: 000299562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H34
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: -1009.77897187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 0.3724 0.1628 0.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3852 -158.6446 -148.5311 0.5082 -0.9413 -1.9886

JOB |

Energies

Energy Value Units
SCF Done: -1009.77896834 Eh
Zero-point correction 0.525915 Eh
Thermal correction to Energy 0.551795 Eh
Thermal correction to Enthalpy 0.552739 Eh
Thermal correction to Gibbs Free Energy 0.465241 Eh
Sum of electronic and zero-point Energies -1009.253053 Eh
Sum of electronic and thermal Energies -1009.227173 Eh
Sum of electronic and thermal Enthalpies -1009.226229 Eh
Sum of electronic and thermal Free Energies -1009.313727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 -0.3700 0.1686 0.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3933 -158.5884 -148.5916 0.6432 0.8739 2.1331

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