GENERAL INFO

Title: 000046900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 N 2 O 1
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: -658.546795292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0140 -0.1306 -0.0026 0.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
163.9756 -78.2356 -79.6713 0.1240 -0.0278 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -658.546795302 Eh
Zero-point correction 0.418670 Eh
Thermal correction to Energy 0.438999 Eh
Thermal correction to Enthalpy 0.439943 Eh
Thermal correction to Gibbs Free Energy 0.368214 Eh
Sum of electronic and zero-point Energies -658.128126 Eh
Sum of electronic and thermal Energies -658.107797 Eh
Sum of electronic and thermal Enthalpies -658.106852 Eh
Sum of electronic and thermal Free Energies -658.178581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0930 0.0027 0.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
163.9757 -78.2365 -79.6713 0.0005 -0.0014 0.0008

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