GENERAL INFO

Title: 000139163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1142.87619088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0220 -0.7094 -0.1161 6.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2434 -163.3537 -132.1915 -4.4308 0.8864 1.7059

JOB |

Energies

Energy Value Units
SCF Done: -1142.87620637 Eh
Zero-point correction 0.337289 Eh
Thermal correction to Energy 0.361527 Eh
Thermal correction to Enthalpy 0.362471 Eh
Thermal correction to Gibbs Free Energy 0.278538 Eh
Sum of electronic and zero-point Energies -1142.538918 Eh
Sum of electronic and thermal Energies -1142.514679 Eh
Sum of electronic and thermal Enthalpies -1142.513735 Eh
Sum of electronic and thermal Free Energies -1142.597669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0234 -0.6983 -0.1169 6.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2587 -163.4370 -132.0912 -4.3584 0.5110 0.1934

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