GENERAL INFO

Title: 000114742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.770149673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6446 1.0345 2.2774 4.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7781 -109.4229 -127.1905 0.4048 -4.2972 -6.6015

JOB |

Energies

Energy Value Units
SCF Done: -918.770147577 Eh
Zero-point correction 0.270986 Eh
Thermal correction to Energy 0.287255 Eh
Thermal correction to Enthalpy 0.288199 Eh
Thermal correction to Gibbs Free Energy 0.227766 Eh
Sum of electronic and zero-point Energies -918.499162 Eh
Sum of electronic and thermal Energies -918.482893 Eh
Sum of electronic and thermal Enthalpies -918.481949 Eh
Sum of electronic and thermal Free Energies -918.542381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6479 1.0547 2.2628 4.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7874 -109.6563 -126.9614 0.5441 -4.0224 -6.8754

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