GENERAL INFO

Title: 000200362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1037.50364232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1928 -0.9819 -1.5668 1.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4122 -138.3532 -143.6156 -5.3092 5.3981 3.0607

JOB |

Energies

Energy Value Units
SCF Done: -1037.50365609 Eh
Zero-point correction 0.360504 Eh
Thermal correction to Energy 0.381776 Eh
Thermal correction to Enthalpy 0.382720 Eh
Thermal correction to Gibbs Free Energy 0.309838 Eh
Sum of electronic and zero-point Energies -1037.143152 Eh
Sum of electronic and thermal Energies -1037.121880 Eh
Sum of electronic and thermal Enthalpies -1037.120936 Eh
Sum of electronic and thermal Free Energies -1037.193818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1912 0.7579 -1.6869 1.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8089 -139.7714 -142.9105 -5.2535 -4.2705 -3.8572

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