GENERAL INFO

Title: 000045820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31624
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: -658.529656502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8791 0.3612 1.8437 5.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
75.3303 -74.3673 -77.6937 -1.7362 -2.2814 0.9235

JOB |

Energies

Energy Value Units
SCF Done: -658.529633468 Eh
Zero-point correction 0.417919 Eh
Thermal correction to Energy 0.438324 Eh
Thermal correction to Enthalpy 0.439268 Eh
Thermal correction to Gibbs Free Energy 0.367977 Eh
Sum of electronic and zero-point Energies -658.111714 Eh
Sum of electronic and thermal Energies -658.091310 Eh
Sum of electronic and thermal Enthalpies -658.090365 Eh
Sum of electronic and thermal Free Energies -658.161657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7116 0.5804 1.2478 4.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
75.1618 -74.1943 -78.0360 -0.6332 -3.0515 0.0975

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