GENERAL INFO

Title: 000095949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -804.841216850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2742 -0.8788 -1.6617 2.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5763 -92.4933 -104.2059 -0.0771 -6.5906 -0.5419

JOB |

Energies

Energy Value Units
SCF Done: -804.841187286 Eh
Zero-point correction 0.264932 Eh
Thermal correction to Energy 0.281919 Eh
Thermal correction to Enthalpy 0.282864 Eh
Thermal correction to Gibbs Free Energy 0.215823 Eh
Sum of electronic and zero-point Energies -804.576255 Eh
Sum of electronic and thermal Energies -804.559268 Eh
Sum of electronic and thermal Enthalpies -804.558324 Eh
Sum of electronic and thermal Free Energies -804.625364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 0.9930 1.6072 2.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3352 -92.6825 -103.9924 0.4213 6.4025 -1.3403

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