GENERAL INFO

Title: 000269812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174176
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: -971.721285419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 -0.0161 0.5090 0.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4872 -143.8355 -146.5442 -0.1902 3.6900 0.4373

JOB |

Energies

Energy Value Units
SCF Done: -971.721232763 Eh
Zero-point correction 0.519250 Eh
Thermal correction to Energy 0.545308 Eh
Thermal correction to Enthalpy 0.546252 Eh
Thermal correction to Gibbs Free Energy 0.458621 Eh
Sum of electronic and zero-point Energies -971.201983 Eh
Sum of electronic and thermal Energies -971.175924 Eh
Sum of electronic and thermal Enthalpies -971.174980 Eh
Sum of electronic and thermal Free Energies -971.262612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3616 -0.0074 -0.5095 0.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7845 -143.8065 -146.5913 0.1949 -3.4686 0.3533

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