GENERAL INFO

Title: 000168959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102971
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: -920.893976988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6282 -0.4974 3.2077 3.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1733 -108.0755 -138.6829 -1.4736 -5.8837 6.0814

JOB |

Energies

Energy Value Units
SCF Done: -920.894000031 Eh
Zero-point correction 0.299749 Eh
Thermal correction to Energy 0.316534 Eh
Thermal correction to Enthalpy 0.317478 Eh
Thermal correction to Gibbs Free Energy 0.257016 Eh
Sum of electronic and zero-point Energies -920.594251 Eh
Sum of electronic and thermal Energies -920.577466 Eh
Sum of electronic and thermal Enthalpies -920.576522 Eh
Sum of electronic and thermal Free Energies -920.636984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6242 -0.3481 -3.2280 3.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0587 -107.6360 -139.0365 1.8289 -5.6708 -4.6252

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