GENERAL INFO

Title: 000257929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161423
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: -1035.33765842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5021 -0.0061 1.3779 4.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7799 -144.8694 -135.9100 0.1897 -5.2572 0.0545

JOB |

Energies

Energy Value Units
SCF Done: -1035.33766192 Eh
Zero-point correction 0.329704 Eh
Thermal correction to Energy 0.349690 Eh
Thermal correction to Enthalpy 0.350634 Eh
Thermal correction to Gibbs Free Energy 0.281609 Eh
Sum of electronic and zero-point Energies -1035.007958 Eh
Sum of electronic and thermal Energies -1034.987972 Eh
Sum of electronic and thermal Enthalpies -1034.987028 Eh
Sum of electronic and thermal Free Energies -1035.056053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5371 0.0033 1.2584 4.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3754 -144.8709 -136.1956 -0.0171 -4.4180 0.0251

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