GENERAL INFO

Title: 000060295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -771.746228081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2105 4.7281 -0.0028 6.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
56.4270 -80.9121 -88.4652 19.4829 3.7270 7.5334

JOB |

Energies

Energy Value Units
SCF Done: -771.746153472 Eh
Zero-point correction 0.426636 Eh
Thermal correction to Energy 0.448680 Eh
Thermal correction to Enthalpy 0.449624 Eh
Thermal correction to Gibbs Free Energy 0.374340 Eh
Sum of electronic and zero-point Energies -771.319518 Eh
Sum of electronic and thermal Energies -771.297473 Eh
Sum of electronic and thermal Enthalpies -771.296529 Eh
Sum of electronic and thermal Free Energies -771.371813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0988 -3.7570 -1.5939 5.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
58.7409 -79.7663 -93.3665 5.1618 -0.0948 -2.7996

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