GENERAL INFO

Title: 000293263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O4
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: -993.949817715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8528 -135.9561 -117.4882 6.7581 25.0699 4.1049

JOB |

Energies

Energy Value Units
SCF Done: -993.949813164 Eh
Zero-point correction 0.271726 Eh
Thermal correction to Energy 0.290473 Eh
Thermal correction to Enthalpy 0.291417 Eh
Thermal correction to Gibbs Free Energy 0.224519 Eh
Sum of electronic and zero-point Energies -993.678087 Eh
Sum of electronic and thermal Energies -993.659341 Eh
Sum of electronic and thermal Enthalpies -993.658396 Eh
Sum of electronic and thermal Free Energies -993.725294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8041 -123.2067 -130.2887 22.1346 -13.5503 -9.4134

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