GENERAL INFO

Title: 000118790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -970.646983476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5719 1.0858 -0.5662 15.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9474 -110.7068 -115.7938 3.4662 0.5764 -3.3647

JOB |

Energies

Energy Value Units
SCF Done: -970.646903457 Eh
Zero-point correction 0.382129 Eh
Thermal correction to Energy 0.404494 Eh
Thermal correction to Enthalpy 0.405438 Eh
Thermal correction to Gibbs Free Energy 0.330554 Eh
Sum of electronic and zero-point Energies -970.264775 Eh
Sum of electronic and thermal Energies -970.242410 Eh
Sum of electronic and thermal Enthalpies -970.241466 Eh
Sum of electronic and thermal Free Energies -970.316349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6954 -1.2845 -0.1131 14.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4797 -109.8985 -116.5641 3.0693 0.3175 2.7695

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