GENERAL INFO

Title: 000242444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O
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: -1001.63126934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0779 -1.9797 2.7000 3.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5440 -137.5959 -138.4720 5.3507 -2.8976 5.4420

JOB |

Energies

Energy Value Units
SCF Done: -1001.63128578 Eh
Zero-point correction 0.386473 Eh
Thermal correction to Energy 0.407055 Eh
Thermal correction to Enthalpy 0.407999 Eh
Thermal correction to Gibbs Free Energy 0.335548 Eh
Sum of electronic and zero-point Energies -1001.244813 Eh
Sum of electronic and thermal Energies -1001.224231 Eh
Sum of electronic and thermal Enthalpies -1001.223287 Eh
Sum of electronic and thermal Free Energies -1001.295738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 2.1768 2.7615 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3676 -133.6402 -138.6905 1.6235 5.1098 -3.3426

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