GENERAL INFO

Title: 000019845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -802.681042478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7184 -5.2595 -1.4771 5.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9143 -88.6420 -94.9727 4.8556 -4.4417 -2.5070

JOB |

Energies

Energy Value Units
SCF Done: -802.681035196 Eh
Zero-point correction 0.233968 Eh
Thermal correction to Energy 0.251229 Eh
Thermal correction to Enthalpy 0.252173 Eh
Thermal correction to Gibbs Free Energy 0.187903 Eh
Sum of electronic and zero-point Energies -802.447067 Eh
Sum of electronic and thermal Energies -802.429806 Eh
Sum of electronic and thermal Enthalpies -802.428862 Eh
Sum of electronic and thermal Free Energies -802.493132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7023 5.3188 1.2563 5.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4138 -88.6878 -95.2742 -4.1849 3.8091 -2.5170

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