GENERAL INFO

Title: 000154208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 2
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: -1080.37562502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5608 0.6356 -1.8217 4.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9274 -153.2225 -157.6997 -3.0513 14.6582 -2.7449

JOB |

Energies

Energy Value Units
SCF Done: -1080.37546909 Eh
Zero-point correction 0.452822 Eh
Thermal correction to Energy 0.477559 Eh
Thermal correction to Enthalpy 0.478504 Eh
Thermal correction to Gibbs Free Energy 0.398368 Eh
Sum of electronic and zero-point Energies -1079.922647 Eh
Sum of electronic and thermal Energies -1079.897910 Eh
Sum of electronic and thermal Enthalpies -1079.896965 Eh
Sum of electronic and thermal Free Energies -1079.977101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5851 -1.4362 1.2202 4.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1541 -151.2955 -159.3076 10.3660 -11.0984 0.7882

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