GENERAL INFO

Title: 000230674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -958.013851754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8076 1.2681 -4.1535 6.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8091 -121.0373 -132.9284 -0.3212 -0.6574 4.8317

JOB |

Energies

Energy Value Units
SCF Done: -958.013934234 Eh
Zero-point correction 0.380345 Eh
Thermal correction to Energy 0.401604 Eh
Thermal correction to Enthalpy 0.402548 Eh
Thermal correction to Gibbs Free Energy 0.327904 Eh
Sum of electronic and zero-point Energies -957.633590 Eh
Sum of electronic and thermal Energies -957.612330 Eh
Sum of electronic and thermal Enthalpies -957.611386 Eh
Sum of electronic and thermal Free Energies -957.686031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5837 0.3874 -4.5623 6.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9846 -119.3041 -133.2151 -0.7617 1.1493 0.3201

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