GENERAL INFO

Title: 000296721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189537
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: -805.551898747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9648 3.4993 -1.1426 3.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0279 -125.2562 -102.1017 1.5021 -2.2612 -3.3591

JOB |

Energies

Energy Value Units
SCF Done: -805.551950817 Eh
Zero-point correction 0.258837 Eh
Thermal correction to Energy 0.274104 Eh
Thermal correction to Enthalpy 0.275048 Eh
Thermal correction to Gibbs Free Energy 0.214696 Eh
Sum of electronic and zero-point Energies -805.293114 Eh
Sum of electronic and thermal Energies -805.277847 Eh
Sum of electronic and thermal Enthalpies -805.276903 Eh
Sum of electronic and thermal Free Energies -805.337255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 -3.6392 -1.1113 3.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7231 -124.5071 -103.8688 -1.4469 2.4655 3.8528

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