GENERAL INFO

Title: 000140736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -918.006521861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9225 2.3725 0.4243 2.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5470 -114.9691 -112.4812 4.2149 1.7259 -2.4463

JOB |

Energies

Energy Value Units
SCF Done: -918.006428378 Eh
Zero-point correction 0.275599 Eh
Thermal correction to Energy 0.292704 Eh
Thermal correction to Enthalpy 0.293648 Eh
Thermal correction to Gibbs Free Energy 0.227492 Eh
Sum of electronic and zero-point Energies -917.730829 Eh
Sum of electronic and thermal Energies -917.713725 Eh
Sum of electronic and thermal Enthalpies -917.712781 Eh
Sum of electronic and thermal Free Energies -917.778937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9752 2.3758 -0.2533 2.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0532 -115.0880 -112.0731 -5.8512 0.2288 1.9790

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