GENERAL INFO

Title: 000179399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110126
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: -957.026805923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1767 -0.0839 -1.1048 8.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1839 -115.2860 -124.7090 10.1626 -0.9214 -2.2719

JOB |

Energies

Energy Value Units
SCF Done: -957.026754408 Eh
Zero-point correction 0.286680 Eh
Thermal correction to Energy 0.305920 Eh
Thermal correction to Enthalpy 0.306864 Eh
Thermal correction to Gibbs Free Energy 0.239698 Eh
Sum of electronic and zero-point Energies -956.740075 Eh
Sum of electronic and thermal Energies -956.720835 Eh
Sum of electronic and thermal Enthalpies -956.719890 Eh
Sum of electronic and thermal Free Energies -956.787056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7600 -2.8016 0.0868 8.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0507 -121.9360 -124.7514 -8.6116 -0.5009 1.3519

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