GENERAL INFO

Title: 000105655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86681
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: -957.102416879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7084 2.8559 -1.7619 4.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9239 -114.6293 -122.3426 8.4236 -1.3506 1.2563

JOB |

Energies

Energy Value Units
SCF Done: -957.102382836 Eh
Zero-point correction 0.286384 Eh
Thermal correction to Energy 0.306266 Eh
Thermal correction to Enthalpy 0.307210 Eh
Thermal correction to Gibbs Free Energy 0.236034 Eh
Sum of electronic and zero-point Energies -956.815999 Eh
Sum of electronic and thermal Energies -956.796117 Eh
Sum of electronic and thermal Enthalpies -956.795173 Eh
Sum of electronic and thermal Free Energies -956.866349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4903 -3.2425 1.3715 4.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8050 -116.0413 -121.9698 -7.9726 -0.2083 2.6911

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