GENERAL INFO

Title: 000045647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 32 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: -697.785378760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1122 -1.5828 2.0053 3.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
70.5500 -77.7419 -83.6664 -3.6331 -0.7140 -1.4839

JOB |

Energies

Energy Value Units
SCF Done: -697.785264663 Eh
Zero-point correction 0.445685 Eh
Thermal correction to Energy 0.466562 Eh
Thermal correction to Enthalpy 0.467506 Eh
Thermal correction to Gibbs Free Energy 0.395250 Eh
Sum of electronic and zero-point Energies -697.339579 Eh
Sum of electronic and thermal Energies -697.318703 Eh
Sum of electronic and thermal Enthalpies -697.317758 Eh
Sum of electronic and thermal Free Energies -697.390015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0602 -1.7005 1.3210 2.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
70.4980 -77.4912 -84.0884 -3.7100 -1.9746 -0.4819

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