GENERAL INFO

Title: 000124332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3
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: -900.847925012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2938 3.4154 1.1577 4.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6319 -130.8568 -136.7995 -6.7831 -4.3056 2.5537

JOB |

Energies

Energy Value Units
SCF Done: -900.847919867 Eh
Zero-point correction 0.378430 Eh
Thermal correction to Energy 0.399214 Eh
Thermal correction to Enthalpy 0.400158 Eh
Thermal correction to Gibbs Free Energy 0.326901 Eh
Sum of electronic and zero-point Energies -900.469489 Eh
Sum of electronic and thermal Energies -900.448706 Eh
Sum of electronic and thermal Enthalpies -900.447762 Eh
Sum of electronic and thermal Free Energies -900.521019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2165 -3.6643 0.2795 4.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4837 -131.0240 -137.6415 -8.8643 2.1937 -0.9789

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