GENERAL INFO

Title: 000129210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 1
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: -977.199749439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2645 3.5307 -1.5102 5.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7377 -134.7478 -132.1966 11.5961 -3.0899 -0.8759

JOB |

Energies

Energy Value Units
SCF Done: -977.199716966 Eh
Zero-point correction 0.403024 Eh
Thermal correction to Energy 0.426610 Eh
Thermal correction to Enthalpy 0.427555 Eh
Thermal correction to Gibbs Free Energy 0.346784 Eh
Sum of electronic and zero-point Energies -976.796693 Eh
Sum of electronic and thermal Energies -976.773107 Eh
Sum of electronic and thermal Enthalpies -976.772162 Eh
Sum of electronic and thermal Free Energies -976.852933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6708 4.3004 -0.9822 5.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5836 -138.0916 -132.4254 13.3551 -1.4602 -1.1661

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