GENERAL INFO

Title: 000054115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34965
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: -919.237820591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1637 2.4249 -1.5971 4.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5323 -105.2576 -109.8394 -22.5342 -7.6840 0.3533

JOB |

Energies

Energy Value Units
SCF Done: -919.237794609 Eh
Zero-point correction 0.295042 Eh
Thermal correction to Energy 0.314673 Eh
Thermal correction to Enthalpy 0.315617 Eh
Thermal correction to Gibbs Free Energy 0.247515 Eh
Sum of electronic and zero-point Energies -918.942753 Eh
Sum of electronic and thermal Energies -918.923121 Eh
Sum of electronic and thermal Enthalpies -918.922177 Eh
Sum of electronic and thermal Free Energies -918.990280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0301 -2.6619 1.4739 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9934 -107.9309 -110.2468 23.4721 8.3947 0.4197

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