GENERAL INFO

Title: 000198701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1065.64721656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2252 -2.2994 1.2827 4.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8090 -133.1123 -124.3275 4.4442 2.7536 -6.1994

JOB |

Energies

Energy Value Units
SCF Done: -1065.64716217 Eh
Zero-point correction 0.305319 Eh
Thermal correction to Energy 0.326020 Eh
Thermal correction to Enthalpy 0.326964 Eh
Thermal correction to Gibbs Free Energy 0.255379 Eh
Sum of electronic and zero-point Energies -1065.341844 Eh
Sum of electronic and thermal Energies -1065.321143 Eh
Sum of electronic and thermal Enthalpies -1065.320198 Eh
Sum of electronic and thermal Free Energies -1065.391783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1868 -2.3474 1.2913 4.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4667 -134.0602 -122.9217 6.1970 2.8956 -4.7654

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