GENERAL INFO

Title: 000259280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160347
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: -993.901127056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3761 -0.0012 0.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8745 -132.8238 -128.3912 0.0009 -0.2175 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -993.901145730 Eh
Zero-point correction 0.269236 Eh
Thermal correction to Energy 0.289488 Eh
Thermal correction to Enthalpy 0.290432 Eh
Thermal correction to Gibbs Free Energy 0.214846 Eh
Sum of electronic and zero-point Energies -993.631910 Eh
Sum of electronic and thermal Energies -993.611657 Eh
Sum of electronic and thermal Enthalpies -993.610713 Eh
Sum of electronic and thermal Free Energies -993.686300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3762 0.0003 0.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8338 -132.7588 -128.4313 0.0007 1.3153 -0.0007

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