GENERAL INFO

Title: 000278083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H34
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: -971.698419099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3446 -0.5927 -0.0275 0.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9686 -156.1773 -149.7398 -3.4346 -1.6928 4.1554

JOB |

Energies

Energy Value Units
SCF Done: -971.698385034 Eh
Zero-point correction 0.521181 Eh
Thermal correction to Energy 0.545447 Eh
Thermal correction to Enthalpy 0.546391 Eh
Thermal correction to Gibbs Free Energy 0.461165 Eh
Sum of electronic and zero-point Energies -971.177204 Eh
Sum of electronic and thermal Energies -971.152938 Eh
Sum of electronic and thermal Enthalpies -971.151994 Eh
Sum of electronic and thermal Free Energies -971.237220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3653 -0.5797 0.0299 0.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8197 -156.5727 -149.7012 3.0982 -1.8516 -4.0414

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