GENERAL INFO

Title: 000069509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 3
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: -880.709534245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7246 5.4357 1.4441 7.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3747 -115.9856 -120.3132 -17.8109 -5.9711 3.7156

JOB |

Energies

Energy Value Units
SCF Done: -880.709499611 Eh
Zero-point correction 0.261394 Eh
Thermal correction to Energy 0.278932 Eh
Thermal correction to Enthalpy 0.279876 Eh
Thermal correction to Gibbs Free Energy 0.214964 Eh
Sum of electronic and zero-point Energies -880.448105 Eh
Sum of electronic and thermal Energies -880.430567 Eh
Sum of electronic and thermal Enthalpies -880.429623 Eh
Sum of electronic and thermal Free Energies -880.494536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5553 -5.6295 1.2293 7.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4758 -117.2127 -120.7699 -17.3761 4.9549 -3.0743

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