GENERAL INFO

Title: 000095221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -916.792120808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8231 0.8571 -2.7579 5.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7716 -98.6592 -113.1733 -8.1812 6.1289 -2.2787

JOB |

Energies

Energy Value Units
SCF Done: -916.792083898 Eh
Zero-point correction 0.250118 Eh
Thermal correction to Energy 0.268949 Eh
Thermal correction to Enthalpy 0.269893 Eh
Thermal correction to Gibbs Free Energy 0.199001 Eh
Sum of electronic and zero-point Energies -916.541966 Eh
Sum of electronic and thermal Energies -916.523135 Eh
Sum of electronic and thermal Enthalpies -916.522191 Eh
Sum of electronic and thermal Free Energies -916.593083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8115 -4.2644 -2.3479 5.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3719 -113.5248 -112.2223 -5.7972 -7.1117 -2.6050

Report data Creative Commons License
This HTML file Creative Commons License