GENERAL INFO

Title: 000041868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.901657022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4621 3.0181 -1.4103 3.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5945 -122.2922 -121.6695 4.2042 -0.3131 9.0671

JOB |

Energies

Energy Value Units
SCF Done: -955.901637041 Eh
Zero-point correction 0.267604 Eh
Thermal correction to Energy 0.285464 Eh
Thermal correction to Enthalpy 0.286408 Eh
Thermal correction to Gibbs Free Energy 0.219224 Eh
Sum of electronic and zero-point Energies -955.634034 Eh
Sum of electronic and thermal Energies -955.616173 Eh
Sum of electronic and thermal Enthalpies -955.615229 Eh
Sum of electronic and thermal Free Energies -955.682413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5354 3.0942 -1.1413 3.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3373 -123.5122 -120.0779 4.3915 -0.1513 8.6905

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