GENERAL INFO

Title: 000290599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O2
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: -1076.76204527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8057 1.1043 -2.0667 4.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7146 -144.7770 -153.6216 3.7451 6.1758 -4.4824

JOB |

Energies

Energy Value Units
SCF Done: -1076.76199294 Eh
Zero-point correction 0.387832 Eh
Thermal correction to Energy 0.410914 Eh
Thermal correction to Enthalpy 0.411858 Eh
Thermal correction to Gibbs Free Energy 0.329433 Eh
Sum of electronic and zero-point Energies -1076.374161 Eh
Sum of electronic and thermal Energies -1076.351079 Eh
Sum of electronic and thermal Enthalpies -1076.350135 Eh
Sum of electronic and thermal Free Energies -1076.432559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8233 -2.2299 -0.6118 4.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6285 -146.9063 -148.2960 3.9931 -7.6206 5.2138

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