GENERAL INFO

Title: 000183642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -803.401031352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9458 1.6854 -0.6086 3.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7581 -93.5142 -105.0422 -3.4158 2.9448 -6.2245

JOB |

Energies

Energy Value Units
SCF Done: -803.401036051 Eh
Zero-point correction 0.228563 Eh
Thermal correction to Energy 0.243912 Eh
Thermal correction to Enthalpy 0.244856 Eh
Thermal correction to Gibbs Free Energy 0.185283 Eh
Sum of electronic and zero-point Energies -803.172473 Eh
Sum of electronic and thermal Energies -803.157124 Eh
Sum of electronic and thermal Enthalpies -803.156180 Eh
Sum of electronic and thermal Free Energies -803.215753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8176 -1.9834 -0.1302 3.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2044 -90.1995 -107.7231 4.6025 -0.0073 -0.9419

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