GENERAL INFO

Title: 000177916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1333.33070685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6623 3.5109 0.6951 5.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6852 -155.9973 -174.4849 14.4191 4.6457 -1.8526

JOB |

Energies

Energy Value Units
SCF Done: -1333.33067933 Eh
Zero-point correction 0.369860 Eh
Thermal correction to Energy 0.395849 Eh
Thermal correction to Enthalpy 0.396793 Eh
Thermal correction to Gibbs Free Energy 0.311157 Eh
Sum of electronic and zero-point Energies -1332.960819 Eh
Sum of electronic and thermal Energies -1332.934831 Eh
Sum of electronic and thermal Enthalpies -1332.933887 Eh
Sum of electronic and thermal Free Energies -1333.019523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5621 3.2299 -1.7606 5.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1774 -157.2612 -173.7969 -11.0717 7.5374 -3.6553

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