GENERAL INFO

Title: 000224850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2
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: -922.135805247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9409 0.6805 1.3010 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0146 -118.4682 -126.0920 -1.1333 -2.3414 0.5061

JOB |

Energies

Energy Value Units
SCF Done: -922.135842090 Eh
Zero-point correction 0.320784 Eh
Thermal correction to Energy 0.339501 Eh
Thermal correction to Enthalpy 0.340445 Eh
Thermal correction to Gibbs Free Energy 0.271507 Eh
Sum of electronic and zero-point Energies -921.815058 Eh
Sum of electronic and thermal Energies -921.796341 Eh
Sum of electronic and thermal Enthalpies -921.795397 Eh
Sum of electronic and thermal Free Energies -921.864335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6916 -0.2366 -1.5834 1.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5012 -118.9211 -126.1571 0.8991 1.0050 2.2873

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