GENERAL INFO

Title: 000295624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O5
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: -918.061145632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6454 -1.2401 1.7278 4.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8893 -104.2533 -109.0649 -13.1002 16.3589 -4.6784

JOB |

Energies

Energy Value Units
SCF Done: -918.061215754 Eh
Zero-point correction 0.275198 Eh
Thermal correction to Energy 0.293279 Eh
Thermal correction to Enthalpy 0.294223 Eh
Thermal correction to Gibbs Free Energy 0.228766 Eh
Sum of electronic and zero-point Energies -917.786018 Eh
Sum of electronic and thermal Energies -917.767937 Eh
Sum of electronic and thermal Enthalpies -917.766993 Eh
Sum of electronic and thermal Free Energies -917.832450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6518 0.9014 1.9144 4.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0992 -105.3976 -107.5766 -9.9970 -18.0920 5.5355

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