GENERAL INFO

Title: 000062294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 6
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: -1033.58831220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 -0.3016 -1.5484 1.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0744 -142.3652 -116.2952 4.8231 -9.3355 4.3928

JOB |

Energies

Energy Value Units
SCF Done: -1033.58832390 Eh
Zero-point correction 0.328900 Eh
Thermal correction to Energy 0.349475 Eh
Thermal correction to Enthalpy 0.350419 Eh
Thermal correction to Gibbs Free Energy 0.277907 Eh
Sum of electronic and zero-point Energies -1033.259424 Eh
Sum of electronic and thermal Energies -1033.238849 Eh
Sum of electronic and thermal Enthalpies -1033.237905 Eh
Sum of electronic and thermal Free Energies -1033.310417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7816 -0.3213 -1.5374 1.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1690 -141.7358 -117.4036 7.4400 6.2238 6.2538

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