GENERAL INFO

Title: 000240741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O
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: -977.135889342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4987 -4.1941 -0.5832 6.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2296 -137.3276 -139.5237 -6.9677 -1.7187 -3.3392

JOB |

Energies

Energy Value Units
SCF Done: -977.135824576 Eh
Zero-point correction 0.400185 Eh
Thermal correction to Energy 0.423844 Eh
Thermal correction to Enthalpy 0.424789 Eh
Thermal correction to Gibbs Free Energy 0.344997 Eh
Sum of electronic and zero-point Energies -976.735639 Eh
Sum of electronic and thermal Energies -976.711980 Eh
Sum of electronic and thermal Enthalpies -976.711036 Eh
Sum of electronic and thermal Free Energies -976.790827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5539 -3.6992 -1.9336 6.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9298 -134.7592 -141.8987 -6.0071 -4.8322 -2.5303

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