GENERAL INFO

Title: 000148930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 3
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: -996.151513025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3503 -2.2043 0.4205 2.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7137 -119.7478 -135.3539 7.2226 -5.4562 9.8084

JOB |

Energies

Energy Value Units
SCF Done: -996.151523689 Eh
Zero-point correction 0.306993 Eh
Thermal correction to Energy 0.324504 Eh
Thermal correction to Enthalpy 0.325448 Eh
Thermal correction to Gibbs Free Energy 0.262968 Eh
Sum of electronic and zero-point Energies -995.844531 Eh
Sum of electronic and thermal Energies -995.827020 Eh
Sum of electronic and thermal Enthalpies -995.826075 Eh
Sum of electronic and thermal Free Energies -995.888555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3233 -2.2127 0.3977 2.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4210 -120.3539 -135.1226 6.8919 -5.2008 10.0048

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