GENERAL INFO

Title: 000283932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O2
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: -1037.50548933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4351 -0.3678 4.7121 5.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4711 -145.1247 -141.9376 -4.1167 0.8030 -10.1350

JOB |

Energies

Energy Value Units
SCF Done: -1037.50553863 Eh
Zero-point correction 0.358647 Eh
Thermal correction to Energy 0.380906 Eh
Thermal correction to Enthalpy 0.381850 Eh
Thermal correction to Gibbs Free Energy 0.302550 Eh
Sum of electronic and zero-point Energies -1037.146892 Eh
Sum of electronic and thermal Energies -1037.124633 Eh
Sum of electronic and thermal Enthalpies -1037.123689 Eh
Sum of electronic and thermal Free Energies -1037.202988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4733 -0.1002 4.7063 5.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8132 -145.7359 -142.0944 -1.8312 1.8764 -9.9404

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