GENERAL INFO

Title: 000192972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 5
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: -956.047971640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0356 0.2976 -2.4652 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3876 -110.2367 -117.8347 11.3064 12.1114 -0.8289

JOB |

Energies

Energy Value Units
SCF Done: -956.047895457 Eh
Zero-point correction 0.280735 Eh
Thermal correction to Energy 0.298729 Eh
Thermal correction to Enthalpy 0.299673 Eh
Thermal correction to Gibbs Free Energy 0.235650 Eh
Sum of electronic and zero-point Energies -955.767160 Eh
Sum of electronic and thermal Energies -955.749167 Eh
Sum of electronic and thermal Enthalpies -955.748223 Eh
Sum of electronic and thermal Free Energies -955.812246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0126 -0.3098 -2.4826 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9620 -110.7406 -117.6447 12.4982 -11.7309 1.0243

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