GENERAL INFO

Title: 000180425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109501
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: -955.889907237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0271 3.2960 0.4933 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6911 -126.8944 -119.9850 -1.1782 4.0769 1.5251

JOB |

Energies

Energy Value Units
SCF Done: -955.889866980 Eh
Zero-point correction 0.267231 Eh
Thermal correction to Energy 0.284452 Eh
Thermal correction to Enthalpy 0.285396 Eh
Thermal correction to Gibbs Free Energy 0.220400 Eh
Sum of electronic and zero-point Energies -955.622636 Eh
Sum of electronic and thermal Energies -955.605415 Eh
Sum of electronic and thermal Enthalpies -955.604471 Eh
Sum of electronic and thermal Free Energies -955.669467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7652 -3.2320 0.2751 3.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0995 -125.4053 -121.0376 -2.1420 -3.4338 3.8840

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