GENERAL INFO

Title: 000228384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O3
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: -996.117009356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3089 -0.5147 -0.5953 0.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2101 -117.3523 -124.7014 3.2273 -0.5020 -5.3301

JOB |

Energies

Energy Value Units
SCF Done: -996.117022819 Eh
Zero-point correction 0.302531 Eh
Thermal correction to Energy 0.321968 Eh
Thermal correction to Enthalpy 0.322912 Eh
Thermal correction to Gibbs Free Energy 0.252696 Eh
Sum of electronic and zero-point Energies -995.814491 Eh
Sum of electronic and thermal Energies -995.795055 Eh
Sum of electronic and thermal Enthalpies -995.794110 Eh
Sum of electronic and thermal Free Energies -995.864327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 0.4486 0.6212 0.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9054 -116.2890 -125.1261 -2.5095 -0.2073 -5.0740

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