GENERAL INFO

Title: 000004119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -880.739520514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6782 -5.2691 0.1214 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7309 -111.0637 -121.2042 7.3454 -0.3684 -0.2735

JOB |

Energies

Energy Value Units
SCF Done: -880.739520131 Eh
Zero-point correction 0.262582 Eh
Thermal correction to Energy 0.279744 Eh
Thermal correction to Enthalpy 0.280688 Eh
Thermal correction to Gibbs Free Energy 0.216536 Eh
Sum of electronic and zero-point Energies -880.476938 Eh
Sum of electronic and thermal Energies -880.459776 Eh
Sum of electronic and thermal Enthalpies -880.458832 Eh
Sum of electronic and thermal Free Energies -880.522984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5964 -5.2958 0.0026 5.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2482 -111.4514 -121.2130 -6.7421 -0.0036 0.0275

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