GENERAL INFO

Title: 000232015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O2
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: -1077.95847281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 0.2083 -0.1229 0.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7029 -142.4322 -167.5287 -0.3687 10.1051 -0.0608

JOB |

Energies

Energy Value Units
SCF Done: -1077.95847211 Eh
Zero-point correction 0.403811 Eh
Thermal correction to Energy 0.429682 Eh
Thermal correction to Enthalpy 0.430626 Eh
Thermal correction to Gibbs Free Energy 0.346462 Eh
Sum of electronic and zero-point Energies -1077.554661 Eh
Sum of electronic and thermal Energies -1077.528790 Eh
Sum of electronic and thermal Enthalpies -1077.527846 Eh
Sum of electronic and thermal Free Energies -1077.612011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.2089 -0.1219 0.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6854 -142.4270 -167.5455 -0.4194 10.0679 0.0640

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