GENERAL INFO

Title: 000157649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94938
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: -878.756234384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8803 1.6493 -1.3640 2.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2977 -106.1114 -105.9372 -7.8716 0.1429 2.4732

JOB |

Energies

Energy Value Units
SCF Done: -878.756186226 Eh
Zero-point correction 0.243508 Eh
Thermal correction to Energy 0.262098 Eh
Thermal correction to Enthalpy 0.263042 Eh
Thermal correction to Gibbs Free Energy 0.195525 Eh
Sum of electronic and zero-point Energies -878.512678 Eh
Sum of electronic and thermal Energies -878.494088 Eh
Sum of electronic and thermal Enthalpies -878.493144 Eh
Sum of electronic and thermal Free Energies -878.560661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 -1.4918 1.4835 2.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4772 -104.6067 -106.3828 9.2138 -0.8567 2.4552

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