GENERAL INFO

Title: 000096725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 6
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: -972.343671711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3541 -1.4726 1.8831 6.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4551 -116.6050 -110.8937 -2.1219 2.2391 -4.3351

JOB |

Energies

Energy Value Units
SCF Done: -972.343667998 Eh
Zero-point correction 0.284743 Eh
Thermal correction to Energy 0.303862 Eh
Thermal correction to Enthalpy 0.304807 Eh
Thermal correction to Gibbs Free Energy 0.236503 Eh
Sum of electronic and zero-point Energies -972.058925 Eh
Sum of electronic and thermal Energies -972.039806 Eh
Sum of electronic and thermal Enthalpies -972.038861 Eh
Sum of electronic and thermal Free Energies -972.107165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4306 -1.6207 -1.4512 6.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1963 -114.2613 -112.9739 2.6107 1.5931 5.2345

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