GENERAL INFO

Title: 000084754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54693
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: -957.083102947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.9043 -0.0356 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6017 -135.9180 -107.1930 -0.0002 0.0271 -0.2206

JOB |

Energies

Energy Value Units
SCF Done: -957.083102976 Eh
Zero-point correction 0.287327 Eh
Thermal correction to Energy 0.304431 Eh
Thermal correction to Enthalpy 0.305375 Eh
Thermal correction to Gibbs Free Energy 0.237086 Eh
Sum of electronic and zero-point Energies -956.795776 Eh
Sum of electronic and thermal Energies -956.778672 Eh
Sum of electronic and thermal Enthalpies -956.777728 Eh
Sum of electronic and thermal Free Energies -956.846017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.9044 0.0230 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6017 -135.4991 -107.1919 0.0003 0.0257 0.1248

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