GENERAL INFO

Title: 000236619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.056014419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1077 -4.4815 -1.6781 4.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3437 -129.2094 -115.6496 -17.0766 8.5207 3.9676

JOB |

Energies

Energy Value Units
SCF Done: -957.055994965 Eh
Zero-point correction 0.288754 Eh
Thermal correction to Energy 0.307518 Eh
Thermal correction to Enthalpy 0.308462 Eh
Thermal correction to Gibbs Free Energy 0.240487 Eh
Sum of electronic and zero-point Energies -956.767241 Eh
Sum of electronic and thermal Energies -956.748477 Eh
Sum of electronic and thermal Enthalpies -956.747533 Eh
Sum of electronic and thermal Free Energies -956.815508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0725 -4.7669 -0.5024 4.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7935 -126.8582 -118.7026 -14.1297 12.1263 7.0200

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