GENERAL INFO

Title: 000169114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102937
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: -957.073744822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5509 6.6248 -0.0245 6.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3230 -131.6217 -116.3204 3.7379 0.0727 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -957.073738760 Eh
Zero-point correction 0.285930 Eh
Thermal correction to Energy 0.304844 Eh
Thermal correction to Enthalpy 0.305788 Eh
Thermal correction to Gibbs Free Energy 0.236420 Eh
Sum of electronic and zero-point Energies -956.787809 Eh
Sum of electronic and thermal Energies -956.768894 Eh
Sum of electronic and thermal Enthalpies -956.767950 Eh
Sum of electronic and thermal Free Energies -956.837318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4338 6.6336 0.0092 6.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0692 -132.2310 -116.3203 2.3304 0.0845 -0.0821

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