GENERAL INFO

Title: 000084769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -840.707014343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0087 0.9226 2.4564 3.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5500 -89.2966 -103.5017 2.9903 -0.8297 -5.9935

JOB |

Energies

Energy Value Units
SCF Done: -840.706985268 Eh
Zero-point correction 0.237572 Eh
Thermal correction to Energy 0.255169 Eh
Thermal correction to Enthalpy 0.256114 Eh
Thermal correction to Gibbs Free Energy 0.191344 Eh
Sum of electronic and zero-point Energies -840.469413 Eh
Sum of electronic and thermal Energies -840.451816 Eh
Sum of electronic and thermal Enthalpies -840.450872 Eh
Sum of electronic and thermal Free Energies -840.515641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0079 -0.2937 2.6086 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1618 -86.8629 -106.3065 3.6073 -0.1685 1.2140

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