GENERAL INFO

Title: 000240469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.803070761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0197 0.1105 -2.4762 3.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1583 -121.1180 -104.8092 -6.6092 12.1987 -4.6807

JOB |

Energies

Energy Value Units
SCF Done: -917.803114141 Eh
Zero-point correction 0.258959 Eh
Thermal correction to Energy 0.277355 Eh
Thermal correction to Enthalpy 0.278300 Eh
Thermal correction to Gibbs Free Energy 0.210742 Eh
Sum of electronic and zero-point Energies -917.544155 Eh
Sum of electronic and thermal Energies -917.525759 Eh
Sum of electronic and thermal Enthalpies -917.524815 Eh
Sum of electronic and thermal Free Energies -917.592372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2547 2.1609 0.0392 3.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6021 -100.9745 -122.7346 -14.9553 0.0155 -0.3041

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