GENERAL INFO

Title: 000051324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30
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: -931.260945630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3308 -0.3339 0.1426 0.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3188 -143.2522 -143.9993 1.0845 -2.0192 4.3429

JOB |

Energies

Energy Value Units
SCF Done: -931.260902689 Eh
Zero-point correction 0.466489 Eh
Thermal correction to Energy 0.490863 Eh
Thermal correction to Enthalpy 0.491807 Eh
Thermal correction to Gibbs Free Energy 0.412000 Eh
Sum of electronic and zero-point Energies -930.794414 Eh
Sum of electronic and thermal Energies -930.770040 Eh
Sum of electronic and thermal Enthalpies -930.769096 Eh
Sum of electronic and thermal Free Energies -930.848903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3256 0.2803 -0.2378 0.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3577 -140.8560 -146.4386 -0.2924 2.1336 3.3958

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