GENERAL INFO

Title: 000136419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.861608920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3689 -0.2225 0.9121 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3599 -122.2182 -120.0803 -6.5282 -4.9851 -4.3618

JOB |

Energies

Energy Value Units
SCF Done: -955.861588748 Eh
Zero-point correction 0.266695 Eh
Thermal correction to Energy 0.284834 Eh
Thermal correction to Enthalpy 0.285778 Eh
Thermal correction to Gibbs Free Energy 0.219970 Eh
Sum of electronic and zero-point Energies -955.594894 Eh
Sum of electronic and thermal Energies -955.576755 Eh
Sum of electronic and thermal Enthalpies -955.575811 Eh
Sum of electronic and thermal Free Energies -955.641618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3531 -0.6458 -0.7307 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9901 -117.8905 -124.8535 2.8110 -6.5191 3.1093

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