GENERAL INFO

Title: 000289512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.582989123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2053 3.0127 1.0276 3.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3069 -101.8976 -114.9232 3.7591 3.0737 -5.9560

JOB |

Energies

Energy Value Units
SCF Done: -805.582999826 Eh
Zero-point correction 0.258951 Eh
Thermal correction to Energy 0.274835 Eh
Thermal correction to Enthalpy 0.275780 Eh
Thermal correction to Gibbs Free Energy 0.214720 Eh
Sum of electronic and zero-point Energies -805.324049 Eh
Sum of electronic and thermal Energies -805.308164 Eh
Sum of electronic and thermal Enthalpies -805.307220 Eh
Sum of electronic and thermal Free Energies -805.368280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1803 2.8186 1.5160 3.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9607 -100.4504 -115.8275 2.7533 4.0697 -2.4389

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