GENERAL INFO

Title: 000210180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122510
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: -876.457202591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7820 -1.3755 -0.3529 10.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1739 -95.7909 -106.0089 0.2766 3.4276 1.1419

JOB |

Energies

Energy Value Units
SCF Done: -876.457266713 Eh
Zero-point correction 0.283164 Eh
Thermal correction to Energy 0.301165 Eh
Thermal correction to Enthalpy 0.302109 Eh
Thermal correction to Gibbs Free Energy 0.236353 Eh
Sum of electronic and zero-point Energies -876.174103 Eh
Sum of electronic and thermal Energies -876.156102 Eh
Sum of electronic and thermal Enthalpies -876.155158 Eh
Sum of electronic and thermal Free Energies -876.220913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3367 -1.3894 -0.0907 8.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2624 -102.1995 -99.2583 4.8888 2.1800 -4.3879

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