GENERAL INFO

Title: 000128719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1257.20391836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6192 -1.8139 -0.5911 2.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8073 -143.1481 -148.4371 5.6631 0.8197 10.6287

JOB |

Energies

Energy Value Units
SCF Done: -1257.20389734 Eh
Zero-point correction 0.358542 Eh
Thermal correction to Energy 0.383037 Eh
Thermal correction to Enthalpy 0.383981 Eh
Thermal correction to Gibbs Free Energy 0.303235 Eh
Sum of electronic and zero-point Energies -1256.845355 Eh
Sum of electronic and thermal Energies -1256.820860 Eh
Sum of electronic and thermal Enthalpies -1256.819916 Eh
Sum of electronic and thermal Free Energies -1256.900663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6628 1.8356 0.3597 2.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7262 -140.7577 -151.1987 -5.2974 -0.6978 9.4699

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