GENERAL INFO

Title: 000243759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O6
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: -1145.37182774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6522 -2.9478 -0.0492 4.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3654 -130.6161 -140.6550 15.5710 -2.0968 -4.5156

JOB |

Energies

Energy Value Units
SCF Done: -1145.37179575 Eh
Zero-point correction 0.300560 Eh
Thermal correction to Energy 0.323235 Eh
Thermal correction to Enthalpy 0.324179 Eh
Thermal correction to Gibbs Free Energy 0.247433 Eh
Sum of electronic and zero-point Energies -1145.071236 Eh
Sum of electronic and thermal Energies -1145.048561 Eh
Sum of electronic and thermal Enthalpies -1145.047617 Eh
Sum of electronic and thermal Free Energies -1145.124363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6591 2.9322 0.2030 4.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6012 -130.1830 -141.0401 -15.3633 1.5033 -4.0996

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