GENERAL INFO

Title: 000101795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -957.045954352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2467 -0.7874 2.5234 2.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7913 -100.3105 -125.0109 -4.9092 3.8956 -0.9139

JOB |

Energies

Energy Value Units
SCF Done: -957.045973148 Eh
Zero-point correction 0.290690 Eh
Thermal correction to Energy 0.308466 Eh
Thermal correction to Enthalpy 0.309411 Eh
Thermal correction to Gibbs Free Energy 0.244412 Eh
Sum of electronic and zero-point Energies -956.755284 Eh
Sum of electronic and thermal Energies -956.737507 Eh
Sum of electronic and thermal Enthalpies -956.736563 Eh
Sum of electronic and thermal Free Energies -956.801561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2462 0.7287 2.5413 2.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9231 -100.3768 -125.0092 -4.6169 -3.9056 1.4675

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