GENERAL INFO

Title: 000244021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28
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: -968.112315096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3805 -0.4980 0.1488 0.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3641 -156.0298 -143.1165 -3.8675 -0.4250 4.4540

JOB |

Energies

Energy Value Units
SCF Done: -968.112202370 Eh
Zero-point correction 0.452268 Eh
Thermal correction to Energy 0.474723 Eh
Thermal correction to Enthalpy 0.475667 Eh
Thermal correction to Gibbs Free Energy 0.398224 Eh
Sum of electronic and zero-point Energies -967.659934 Eh
Sum of electronic and thermal Energies -967.637480 Eh
Sum of electronic and thermal Enthalpies -967.636536 Eh
Sum of electronic and thermal Free Energies -967.713978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5155 0.2216 0.3160 0.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9888 -138.9049 -145.6966 -0.6735 7.0565 2.2714

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