GENERAL INFO

Title: 000100713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -919.188752608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5663 -0.5471 -1.0321 5.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3755 -103.3236 -111.5773 -6.1040 0.0455 -3.9273

JOB |

Energies

Energy Value Units
SCF Done: -919.188763299 Eh
Zero-point correction 0.294716 Eh
Thermal correction to Energy 0.315314 Eh
Thermal correction to Enthalpy 0.316258 Eh
Thermal correction to Gibbs Free Energy 0.244858 Eh
Sum of electronic and zero-point Energies -918.894047 Eh
Sum of electronic and thermal Energies -918.873449 Eh
Sum of electronic and thermal Enthalpies -918.872505 Eh
Sum of electronic and thermal Free Energies -918.943905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4857 -0.6768 1.3398 5.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5984 -105.2501 -111.8139 7.5415 1.5614 -2.6558

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