GENERAL INFO

Title: 000210182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.454679715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6825 -3.3946 -2.1136 22.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
1.4384 -97.1060 -99.5284 16.8940 11.8407 -1.0239

JOB |

Energies

Energy Value Units
SCF Done: -876.454671106 Eh
Zero-point correction 0.282971 Eh
Thermal correction to Energy 0.301320 Eh
Thermal correction to Enthalpy 0.302264 Eh
Thermal correction to Gibbs Free Energy 0.234081 Eh
Sum of electronic and zero-point Energies -876.171701 Eh
Sum of electronic and thermal Energies -876.153351 Eh
Sum of electronic and thermal Enthalpies -876.152407 Eh
Sum of electronic and thermal Free Energies -876.220590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8728 3.3151 1.5218 20.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5452 -96.1120 -97.7535 24.8680 -2.9867 -1.2892

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