GENERAL INFO

Title: 000096465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 4
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: -957.045259316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3563 6.0147 -0.8626 6.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4134 -112.3760 -123.5045 7.4395 -4.0728 5.4813

JOB |

Energies

Energy Value Units
SCF Done: -957.045246118 Eh
Zero-point correction 0.287140 Eh
Thermal correction to Energy 0.306747 Eh
Thermal correction to Enthalpy 0.307691 Eh
Thermal correction to Gibbs Free Energy 0.237006 Eh
Sum of electronic and zero-point Energies -956.758106 Eh
Sum of electronic and thermal Energies -956.738499 Eh
Sum of electronic and thermal Enthalpies -956.737555 Eh
Sum of electronic and thermal Free Energies -956.808240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5141 -5.9711 0.4279 6.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3346 -115.9329 -120.6144 7.3854 2.6396 -7.8534

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