GENERAL INFO

Title: 000208463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1001.82889924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3155 1.6786 2.1772 2.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2650 -138.2316 -143.8972 5.1027 0.4848 -2.9423

JOB |

Energies

Energy Value Units
SCF Done: -1001.82887463 Eh
Zero-point correction 0.478160 Eh
Thermal correction to Energy 0.504296 Eh
Thermal correction to Enthalpy 0.505240 Eh
Thermal correction to Gibbs Free Energy 0.419345 Eh
Sum of electronic and zero-point Energies -1001.350715 Eh
Sum of electronic and thermal Energies -1001.324578 Eh
Sum of electronic and thermal Enthalpies -1001.323634 Eh
Sum of electronic and thermal Free Energies -1001.409529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1118 -2.0691 -1.4632 2.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3451 -138.4092 -141.3692 -6.6434 -0.5740 -3.4299

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