GENERAL INFO

Title: 000297952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188800
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: -977.221657838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0948 -0.0105 1.5790 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7238 -130.4010 -141.7285 4.6747 -19.4669 -2.4266

JOB |

Energies

Energy Value Units
SCF Done: -977.221667011 Eh
Zero-point correction 0.407659 Eh
Thermal correction to Energy 0.429056 Eh
Thermal correction to Enthalpy 0.430001 Eh
Thermal correction to Gibbs Free Energy 0.356486 Eh
Sum of electronic and zero-point Energies -976.814008 Eh
Sum of electronic and thermal Energies -976.792611 Eh
Sum of electronic and thermal Enthalpies -976.791666 Eh
Sum of electronic and thermal Free Energies -976.865181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1166 -0.0165 -1.5775 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1675 -130.4206 -141.1795 -4.5938 -19.5325 2.5312

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