GENERAL INFO

Title: 000146385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78715
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: -880.048302294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8319 0.5701 -0.7327 1.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4057 -109.1904 -106.5623 18.2385 5.2939 -0.9053

JOB |

Energies

Energy Value Units
SCF Done: -880.048343737 Eh
Zero-point correction 0.270236 Eh
Thermal correction to Energy 0.287468 Eh
Thermal correction to Enthalpy 0.288412 Eh
Thermal correction to Gibbs Free Energy 0.226705 Eh
Sum of electronic and zero-point Energies -879.778107 Eh
Sum of electronic and thermal Energies -879.760876 Eh
Sum of electronic and thermal Enthalpies -879.759932 Eh
Sum of electronic and thermal Free Energies -879.821639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8232 -0.5205 -0.7776 1.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4915 -109.0569 -106.4123 18.6902 -3.8307 0.8870

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