GENERAL INFO

Title: 000047443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -918.778965067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8191 -0.6773 -2.4937 4.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3727 -107.7335 -129.3494 0.3192 -9.5333 -3.8024

JOB |

Energies

Energy Value Units
SCF Done: -918.778966505 Eh
Zero-point correction 0.271170 Eh
Thermal correction to Energy 0.287259 Eh
Thermal correction to Enthalpy 0.288203 Eh
Thermal correction to Gibbs Free Energy 0.227919 Eh
Sum of electronic and zero-point Energies -918.507796 Eh
Sum of electronic and thermal Energies -918.491708 Eh
Sum of electronic and thermal Enthalpies -918.490764 Eh
Sum of electronic and thermal Free Energies -918.551048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8138 0.6710 -2.5034 4.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3419 -107.6230 -129.4299 0.3713 9.1243 3.5548

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