GENERAL INFO

Title: 000154227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 5
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: -1070.24422406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7020 8.6024 0.9895 9.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0498 -127.5096 -136.6904 -5.5118 7.0986 -2.8619

JOB |

Energies

Energy Value Units
SCF Done: -1070.24422559 Eh
Zero-point correction 0.297718 Eh
Thermal correction to Energy 0.318850 Eh
Thermal correction to Enthalpy 0.319794 Eh
Thermal correction to Gibbs Free Energy 0.246489 Eh
Sum of electronic and zero-point Energies -1069.946508 Eh
Sum of electronic and thermal Energies -1069.925375 Eh
Sum of electronic and thermal Enthalpies -1069.924431 Eh
Sum of electronic and thermal Free Energies -1069.997736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4677 8.6420 1.4053 9.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7854 -128.4814 -137.4419 -5.9224 6.0160 -2.8711

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