GENERAL INFO

Title: 000178805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 8
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: -1160.68701673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1048 -2.1997 -4.4369 5.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1350 -125.6196 -121.7469 -3.9278 4.0162 -5.3546

JOB |

Energies

Energy Value Units
SCF Done: -1160.68700897 Eh
Zero-point correction 0.296969 Eh
Thermal correction to Energy 0.319323 Eh
Thermal correction to Enthalpy 0.320267 Eh
Thermal correction to Gibbs Free Energy 0.244132 Eh
Sum of electronic and zero-point Energies -1160.390040 Eh
Sum of electronic and thermal Energies -1160.367686 Eh
Sum of electronic and thermal Enthalpies -1160.366742 Eh
Sum of electronic and thermal Free Energies -1160.442877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9721 2.5811 4.2585 5.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1105 -126.0974 -120.6635 4.9889 -6.5401 -5.5404

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