GENERAL INFO

Title: 000149986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.773111030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5825 -1.9249 0.3259 3.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0243 -109.9401 -132.7422 9.3245 -4.3731 -3.5028

JOB |

Energies

Energy Value Units
SCF Done: -919.773112035 Eh
Zero-point correction 0.278777 Eh
Thermal correction to Energy 0.295368 Eh
Thermal correction to Enthalpy 0.296312 Eh
Thermal correction to Gibbs Free Energy 0.235229 Eh
Sum of electronic and zero-point Energies -919.494335 Eh
Sum of electronic and thermal Energies -919.477744 Eh
Sum of electronic and thermal Enthalpies -919.476800 Eh
Sum of electronic and thermal Free Energies -919.537883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6028 -1.8944 -0.3429 3.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3375 -109.7907 -132.7756 -8.8366 -4.2774 3.5396

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