GENERAL INFO

Title: 000194803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -879.582070815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4671 5.1618 0.0016 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7593 -120.2317 -118.7700 -17.0266 -0.0037 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -879.582048712 Eh
Zero-point correction 0.240940 Eh
Thermal correction to Energy 0.256138 Eh
Thermal correction to Enthalpy 0.257082 Eh
Thermal correction to Gibbs Free Energy 0.199094 Eh
Sum of electronic and zero-point Energies -879.341109 Eh
Sum of electronic and thermal Energies -879.325910 Eh
Sum of electronic and thermal Enthalpies -879.324966 Eh
Sum of electronic and thermal Free Energies -879.382955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5415 5.1545 0.0016 5.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3354 -121.1026 -118.7696 -16.3134 -0.0034 0.0000

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