GENERAL INFO

Title: 000187002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -878.789194480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1201 -5.8563 -2.2791 7.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3715 -99.2157 -103.8915 -8.5405 -0.2754 4.1907

JOB |

Energies

Energy Value Units
SCF Done: -878.789166355 Eh
Zero-point correction 0.246782 Eh
Thermal correction to Energy 0.263813 Eh
Thermal correction to Enthalpy 0.264758 Eh
Thermal correction to Gibbs Free Energy 0.202157 Eh
Sum of electronic and zero-point Energies -878.542385 Eh
Sum of electronic and thermal Energies -878.525353 Eh
Sum of electronic and thermal Enthalpies -878.524409 Eh
Sum of electronic and thermal Free Energies -878.587009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8117 5.7719 0.0130 7.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8880 -97.8380 -106.5431 8.4344 -2.9305 1.7965

Report data Creative Commons License
This HTML file Creative Commons License