GENERAL INFO

Title: 000052646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -877.591881188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0457 0.3588 -0.7461 7.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9026 -99.5274 -106.8020 5.1518 7.3106 1.0216

JOB |

Energies

Energy Value Units
SCF Done: -877.591840130 Eh
Zero-point correction 0.222778 Eh
Thermal correction to Energy 0.239982 Eh
Thermal correction to Enthalpy 0.240926 Eh
Thermal correction to Gibbs Free Energy 0.176702 Eh
Sum of electronic and zero-point Energies -877.369062 Eh
Sum of electronic and thermal Energies -877.351858 Eh
Sum of electronic and thermal Enthalpies -877.350914 Eh
Sum of electronic and thermal Free Energies -877.415138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8934 1.6443 -0.3237 7.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1417 -101.7828 -105.2360 1.8165 9.7773 1.8993

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