GENERAL INFO

Title: 000246703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O3
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: -879.548584189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7510 -0.9827 -0.6026 2.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2922 -93.8643 -123.9716 -0.7906 -7.0925 -1.7437

JOB |

Energies

Energy Value Units
SCF Done: -879.548571717 Eh
Zero-point correction 0.240189 Eh
Thermal correction to Energy 0.256642 Eh
Thermal correction to Enthalpy 0.257587 Eh
Thermal correction to Gibbs Free Energy 0.196301 Eh
Sum of electronic and zero-point Energies -879.308383 Eh
Sum of electronic and thermal Energies -879.291929 Eh
Sum of electronic and thermal Enthalpies -879.290985 Eh
Sum of electronic and thermal Free Energies -879.352271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8039 0.5591 -0.9092 2.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8059 -93.4618 -125.7280 -0.5894 2.5071 -0.5757

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