GENERAL INFO

Title: 000255234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3
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: -881.916554976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9081 2.3836 0.9027 3.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9934 -114.9822 -117.7603 -3.7796 0.9751 -5.9036

JOB |

Energies

Energy Value Units
SCF Done: -881.916531272 Eh
Zero-point correction 0.284635 Eh
Thermal correction to Energy 0.302662 Eh
Thermal correction to Enthalpy 0.303606 Eh
Thermal correction to Gibbs Free Energy 0.235396 Eh
Sum of electronic and zero-point Energies -881.631896 Eh
Sum of electronic and thermal Energies -881.613869 Eh
Sum of electronic and thermal Enthalpies -881.612925 Eh
Sum of electronic and thermal Free Energies -881.681135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5256 2.5171 -1.2127 3.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8634 -122.8587 -111.2563 -0.0482 2.2523 -1.0534

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