GENERAL INFO

Title: 000167749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -920.973386313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9412 0.1041 0.5766 2.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3498 -118.7253 -132.2101 -18.7674 1.4456 -3.6632

JOB |

Energies

Energy Value Units
SCF Done: -920.973396721 Eh
Zero-point correction 0.300212 Eh
Thermal correction to Energy 0.317987 Eh
Thermal correction to Enthalpy 0.318931 Eh
Thermal correction to Gibbs Free Energy 0.255402 Eh
Sum of electronic and zero-point Energies -920.673185 Eh
Sum of electronic and thermal Energies -920.655410 Eh
Sum of electronic and thermal Enthalpies -920.654465 Eh
Sum of electronic and thermal Free Energies -920.717995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9450 -0.0177 -0.5736 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7694 -117.1641 -132.3519 18.7010 -0.8745 -3.2882

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