GENERAL INFO

Title: 000158976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -917.817559086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5923 -1.8846 -1.1418 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3574 -89.9455 -121.1391 9.1267 6.6159 -3.1781

JOB |

Energies

Energy Value Units
SCF Done: -917.817561944 Eh
Zero-point correction 0.260584 Eh
Thermal correction to Energy 0.278439 Eh
Thermal correction to Enthalpy 0.279383 Eh
Thermal correction to Gibbs Free Energy 0.215520 Eh
Sum of electronic and zero-point Energies -917.556978 Eh
Sum of electronic and thermal Energies -917.539123 Eh
Sum of electronic and thermal Enthalpies -917.538179 Eh
Sum of electronic and thermal Free Energies -917.602042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7055 1.7659 1.2622 2.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1716 -87.9008 -122.0733 -7.2557 -5.5604 -1.6723

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