GENERAL INFO

Title: 000060270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -733.668472511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0142 -0.0120 0.0137 0.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
219.2446 -84.8757 -84.6421 9.1843 -0.0136 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -733.668463645 Eh
Zero-point correction 0.421351 Eh
Thermal correction to Energy 0.442466 Eh
Thermal correction to Enthalpy 0.443410 Eh
Thermal correction to Gibbs Free Energy 0.368591 Eh
Sum of electronic and zero-point Energies -733.247113 Eh
Sum of electronic and thermal Energies -733.225997 Eh
Sum of electronic and thermal Enthalpies -733.225053 Eh
Sum of electronic and thermal Free Energies -733.299873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0010 0.0175 0.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
219.4918 -85.1228 -84.6420 3.0399 -0.0018 0.0021

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