GENERAL INFO

Title: 000072564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -958.219921605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5803 0.5704 -0.4937 0.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0337 -110.7980 -121.3524 11.7232 11.1456 1.7419

JOB |

Energies

Energy Value Units
SCF Done: -958.219945149 Eh
Zero-point correction 0.310375 Eh
Thermal correction to Energy 0.330207 Eh
Thermal correction to Enthalpy 0.331151 Eh
Thermal correction to Gibbs Free Energy 0.260456 Eh
Sum of electronic and zero-point Energies -957.909570 Eh
Sum of electronic and thermal Energies -957.889738 Eh
Sum of electronic and thermal Enthalpies -957.888794 Eh
Sum of electronic and thermal Free Energies -957.959489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6591 -0.5669 0.3885 0.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7963 -114.4348 -121.0405 -8.1030 -13.2388 1.5687

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