GENERAL INFO

Title: 000286676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185416
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: -1037.51860086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8250 0.8416 -0.3839 2.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2644 -135.2371 -141.7411 6.5879 -4.1080 -4.8530

JOB |

Energies

Energy Value Units
SCF Done: -1037.51855237 Eh
Zero-point correction 0.360544 Eh
Thermal correction to Energy 0.382145 Eh
Thermal correction to Enthalpy 0.383089 Eh
Thermal correction to Gibbs Free Energy 0.305536 Eh
Sum of electronic and zero-point Energies -1037.158009 Eh
Sum of electronic and thermal Energies -1037.136408 Eh
Sum of electronic and thermal Enthalpies -1037.135463 Eh
Sum of electronic and thermal Free Energies -1037.213016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2259 1.4831 0.6939 2.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6946 -139.4868 -140.1781 2.2997 -6.1666 2.7693

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