GENERAL INFO

Title: 000132392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -919.940635513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5675 -0.0470 0.9351 9.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7340 -102.0987 -131.6531 -0.3414 3.6550 -3.8026

JOB |

Energies

Energy Value Units
SCF Done: -919.940652695 Eh
Zero-point correction 0.286631 Eh
Thermal correction to Energy 0.306222 Eh
Thermal correction to Enthalpy 0.307166 Eh
Thermal correction to Gibbs Free Energy 0.235669 Eh
Sum of electronic and zero-point Energies -919.654021 Eh
Sum of electronic and thermal Energies -919.634431 Eh
Sum of electronic and thermal Enthalpies -919.633486 Eh
Sum of electronic and thermal Free Energies -919.704983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5660 0.1850 -0.9322 9.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3187 -101.8733 -131.9214 1.6900 -3.5939 -2.5215

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