GENERAL INFO

Title: 000062141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 O 1
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: -999.232514418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -1.1551 -0.0029 1.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0204 -143.8572 -137.7322 0.0167 -6.0821 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -999.232515411 Eh
Zero-point correction 0.340448 Eh
Thermal correction to Energy 0.360220 Eh
Thermal correction to Enthalpy 0.361164 Eh
Thermal correction to Gibbs Free Energy 0.289325 Eh
Sum of electronic and zero-point Energies -998.892067 Eh
Sum of electronic and thermal Energies -998.872295 Eh
Sum of electronic and thermal Enthalpies -998.871351 Eh
Sum of electronic and thermal Free Energies -998.943191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -1.1550 0.0000 1.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6236 -143.9419 -138.1276 -0.0136 -5.6398 -0.0006

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