GENERAL INFO

Title: 000272191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.595565231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3091 -0.2794 -1.7189 1.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7305 -97.3130 -119.7848 3.8739 -7.8366 5.1995

JOB |

Energies

Energy Value Units
SCF Done: -805.595568421 Eh
Zero-point correction 0.258716 Eh
Thermal correction to Energy 0.274288 Eh
Thermal correction to Enthalpy 0.275232 Eh
Thermal correction to Gibbs Free Energy 0.216164 Eh
Sum of electronic and zero-point Energies -805.336853 Eh
Sum of electronic and thermal Energies -805.321280 Eh
Sum of electronic and thermal Enthalpies -805.320336 Eh
Sum of electronic and thermal Free Energies -805.379404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3559 -0.1972 -1.7216 1.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1830 -98.4196 -119.1772 4.0577 -7.3754 6.3154

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