GENERAL INFO

Title: 000114563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90097
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: -919.254280343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1958 -1.4050 -0.0587 1.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6747 -128.0115 -99.1502 -3.1358 -7.4358 -1.4856

JOB |

Energies

Energy Value Units
SCF Done: -919.254292842 Eh
Zero-point correction 0.294696 Eh
Thermal correction to Energy 0.314642 Eh
Thermal correction to Enthalpy 0.315586 Eh
Thermal correction to Gibbs Free Energy 0.239614 Eh
Sum of electronic and zero-point Energies -918.959597 Eh
Sum of electronic and thermal Energies -918.939651 Eh
Sum of electronic and thermal Enthalpies -918.938706 Eh
Sum of electronic and thermal Free Energies -919.014679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 1.4092 -0.1551 1.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8133 -126.9881 -100.0479 -5.2905 7.8369 3.0176

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