GENERAL INFO

Title: 000011285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1
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: -845.828579618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7142 1.5723 0.0729 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9626 -113.1532 -126.5705 -8.1629 -2.2038 -4.2380

JOB |

Energies

Energy Value Units
SCF Done: -845.828641138 Eh
Zero-point correction 0.296901 Eh
Thermal correction to Energy 0.313376 Eh
Thermal correction to Enthalpy 0.314320 Eh
Thermal correction to Gibbs Free Energy 0.253530 Eh
Sum of electronic and zero-point Energies -845.531740 Eh
Sum of electronic and thermal Energies -845.515265 Eh
Sum of electronic and thermal Enthalpies -845.514321 Eh
Sum of electronic and thermal Free Energies -845.575112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7882 -1.4869 -0.0877 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6587 -112.1605 -126.6912 8.0416 2.6881 -3.6694

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