GENERAL INFO

Title: 000272063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.173718462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3625 -0.1748 0.0880 0.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9378 -119.7558 -129.0426 -10.2827 -11.6890 -11.5954

JOB |

Energies

Energy Value Units
SCF Done: -995.173717671 Eh
Zero-point correction 0.293731 Eh
Thermal correction to Energy 0.314023 Eh
Thermal correction to Enthalpy 0.314967 Eh
Thermal correction to Gibbs Free Energy 0.241542 Eh
Sum of electronic and zero-point Energies -994.879986 Eh
Sum of electronic and thermal Energies -994.859695 Eh
Sum of electronic and thermal Enthalpies -994.858751 Eh
Sum of electronic and thermal Free Energies -994.932176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3919 -0.1105 -0.0665 0.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7235 -113.0785 -131.9133 7.6241 -15.0761 6.4286

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