GENERAL INFO

Title: 000230541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O2
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: -728.134823051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6480 -0.0001 2.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2887 -98.5300 -94.1497 -0.0017 -14.0598 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -728.134757631 Eh
Zero-point correction 0.308142 Eh
Thermal correction to Energy 0.324075 Eh
Thermal correction to Enthalpy 0.325019 Eh
Thermal correction to Gibbs Free Energy 0.262964 Eh
Sum of electronic and zero-point Energies -727.826616 Eh
Sum of electronic and thermal Energies -727.810682 Eh
Sum of electronic and thermal Enthalpies -727.809738 Eh
Sum of electronic and thermal Free Energies -727.871794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.6483 -0.0004 2.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7115 -98.2048 -92.7283 -0.0035 -13.4100 -0.0008

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