GENERAL INFO

Title: 000210184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122505
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: -876.456519978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.0618 3.0111 0.5960 22.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4070 -95.4899 -94.8616 13.9184 -6.9095 2.9009

JOB |

Energies

Energy Value Units
SCF Done: -876.456551733 Eh
Zero-point correction 0.283588 Eh
Thermal correction to Energy 0.301459 Eh
Thermal correction to Enthalpy 0.302404 Eh
Thermal correction to Gibbs Free Energy 0.236708 Eh
Sum of electronic and zero-point Energies -876.172964 Eh
Sum of electronic and thermal Energies -876.155092 Eh
Sum of electronic and thermal Enthalpies -876.154148 Eh
Sum of electronic and thermal Free Energies -876.219844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2855 -1.1783 1.3813 20.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3128 -94.8458 -95.5368 -4.8462 13.0542 3.2905

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