GENERAL INFO

Title: 000146047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -879.941598609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2329 0.7635 -1.8960 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2253 -95.6595 -107.5996 8.5080 -8.3512 3.4628

JOB |

Energies

Energy Value Units
SCF Done: -879.941573595 Eh
Zero-point correction 0.265917 Eh
Thermal correction to Energy 0.285878 Eh
Thermal correction to Enthalpy 0.286823 Eh
Thermal correction to Gibbs Free Energy 0.215893 Eh
Sum of electronic and zero-point Energies -879.675656 Eh
Sum of electronic and thermal Energies -879.655695 Eh
Sum of electronic and thermal Enthalpies -879.654751 Eh
Sum of electronic and thermal Free Energies -879.725680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2330 0.8624 1.8524 3.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1909 -94.6628 -108.7729 -8.7042 -7.8769 -3.0240

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