GENERAL INFO

Title: 000115019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93970
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: -956.984639145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2347 0.3353 0.6957 0.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0752 -121.1063 -117.8115 3.1087 -1.4149 8.5807

JOB |

Energies

Energy Value Units
SCF Done: -956.984653430 Eh
Zero-point correction 0.284555 Eh
Thermal correction to Energy 0.305226 Eh
Thermal correction to Enthalpy 0.306170 Eh
Thermal correction to Gibbs Free Energy 0.232836 Eh
Sum of electronic and zero-point Energies -956.700098 Eh
Sum of electronic and thermal Energies -956.679428 Eh
Sum of electronic and thermal Enthalpies -956.678484 Eh
Sum of electronic and thermal Free Energies -956.751818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2282 0.4669 0.6171 0.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7305 -118.1036 -120.9971 2.2926 -1.4824 8.7713

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