GENERAL INFO

Title: 000280360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O
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: -924.332527561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3431 -4.2285 -0.5509 4.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0059 -129.6851 -136.0853 -1.2536 -0.7433 2.5237

JOB |

Energies

Energy Value Units
SCF Done: -924.332504951 Eh
Zero-point correction 0.437836 Eh
Thermal correction to Energy 0.458466 Eh
Thermal correction to Enthalpy 0.459410 Eh
Thermal correction to Gibbs Free Energy 0.387508 Eh
Sum of electronic and zero-point Energies -923.894669 Eh
Sum of electronic and thermal Energies -923.874039 Eh
Sum of electronic and thermal Enthalpies -923.873095 Eh
Sum of electronic and thermal Free Energies -923.944997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4641 4.1539 0.5897 4.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7843 -129.7148 -136.1940 2.0677 0.4669 2.3633

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