GENERAL INFO

Title: 000265188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.020724948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6401 1.7518 -0.9114 5.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4305 -124.4186 -121.5923 -13.7525 27.5671 -5.4737

JOB |

Energies

Energy Value Units
SCF Done: -957.020744180 Eh
Zero-point correction 0.286541 Eh
Thermal correction to Energy 0.306353 Eh
Thermal correction to Enthalpy 0.307297 Eh
Thermal correction to Gibbs Free Energy 0.236072 Eh
Sum of electronic and zero-point Energies -956.734203 Eh
Sum of electronic and thermal Energies -956.714391 Eh
Sum of electronic and thermal Enthalpies -956.713447 Eh
Sum of electronic and thermal Free Energies -956.784672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8085 -1.2976 0.7852 5.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2851 -111.1651 -128.4992 -29.3292 -5.9946 -0.8066

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