GENERAL INFO

Title: 000232877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24
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: -927.691818185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1966 -0.1040 -0.3470 0.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0499 -128.7354 -149.2423 0.8896 -0.2803 3.8819

JOB |

Energies

Energy Value Units
SCF Done: -927.691788629 Eh
Zero-point correction 0.404180 Eh
Thermal correction to Energy 0.425360 Eh
Thermal correction to Enthalpy 0.426304 Eh
Thermal correction to Gibbs Free Energy 0.353632 Eh
Sum of electronic and zero-point Energies -927.287609 Eh
Sum of electronic and thermal Energies -927.266429 Eh
Sum of electronic and thermal Enthalpies -927.265485 Eh
Sum of electronic and thermal Free Energies -927.338156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2083 -0.0833 0.3459 0.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7889 -128.6923 -149.5687 -0.7030 0.6323 -2.8925

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