GENERAL INFO

Title: 000179600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -975.966396413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4727 -4.8991 0.0408 5.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2560 -141.9890 -133.4069 -2.6962 1.1013 3.8952

JOB |

Energies

Energy Value Units
SCF Done: -975.966351855 Eh
Zero-point correction 0.382248 Eh
Thermal correction to Energy 0.403859 Eh
Thermal correction to Enthalpy 0.404803 Eh
Thermal correction to Gibbs Free Energy 0.328901 Eh
Sum of electronic and zero-point Energies -975.584104 Eh
Sum of electronic and thermal Energies -975.562493 Eh
Sum of electronic and thermal Enthalpies -975.561549 Eh
Sum of electronic and thermal Free Energies -975.637451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7506 5.0489 0.3455 5.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2141 -141.3249 -133.9194 -0.5477 -0.6433 -4.4863

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