GENERAL INFO

Title: 000227814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O3
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: -1035.36359571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1028 0.5814 -2.0887 2.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3559 -131.1597 -134.2197 4.7151 -4.6110 -1.7835

JOB |

Energies

Energy Value Units
SCF Done: -1035.36356007 Eh
Zero-point correction 0.330691 Eh
Thermal correction to Energy 0.351048 Eh
Thermal correction to Enthalpy 0.351992 Eh
Thermal correction to Gibbs Free Energy 0.280374 Eh
Sum of electronic and zero-point Energies -1035.032869 Eh
Sum of electronic and thermal Energies -1035.012512 Eh
Sum of electronic and thermal Enthalpies -1035.011568 Eh
Sum of electronic and thermal Free Energies -1035.083186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0422 -0.6644 -2.0650 2.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9380 -132.2117 -134.5359 4.1597 4.3275 0.9400

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