GENERAL INFO

Title: 000181897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 2
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: -805.617180530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8225 -5.9886 1.5442 6.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8068 -112.7861 -110.5346 -10.2685 9.3047 2.9287

JOB |

Energies

Energy Value Units
SCF Done: -805.617168665 Eh
Zero-point correction 0.261568 Eh
Thermal correction to Energy 0.275974 Eh
Thermal correction to Enthalpy 0.276918 Eh
Thermal correction to Gibbs Free Energy 0.219551 Eh
Sum of electronic and zero-point Energies -805.355601 Eh
Sum of electronic and thermal Energies -805.341195 Eh
Sum of electronic and thermal Enthalpies -805.340251 Eh
Sum of electronic and thermal Free Energies -805.397618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7637 5.8996 -1.8812 6.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3610 -112.4370 -111.1352 9.1690 -9.6161 3.2926

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