GENERAL INFO

Title: 000044283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24
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: -927.713829602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5951 -0.1902 0.0202 0.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5904 -130.2611 -149.1202 -2.2157 5.6576 6.2746

JOB |

Energies

Energy Value Units
SCF Done: -927.713865623 Eh
Zero-point correction 0.404580 Eh
Thermal correction to Energy 0.425458 Eh
Thermal correction to Enthalpy 0.426402 Eh
Thermal correction to Gibbs Free Energy 0.353563 Eh
Sum of electronic and zero-point Energies -927.309286 Eh
Sum of electronic and thermal Energies -927.288408 Eh
Sum of electronic and thermal Enthalpies -927.287464 Eh
Sum of electronic and thermal Free Energies -927.360303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6025 -0.1643 0.0178 0.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1131 -130.3455 -148.8770 -2.5600 5.8399 6.4364

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