GENERAL INFO

Title: 000030354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -976.381918304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9571 2.6440 -0.2309 4.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9689 -101.0752 -127.1127 -2.2007 -8.0235 -12.3053

JOB |

Energies

Energy Value Units
SCF Done: -976.381863150 Eh
Zero-point correction 0.396187 Eh
Thermal correction to Energy 0.417707 Eh
Thermal correction to Enthalpy 0.418651 Eh
Thermal correction to Gibbs Free Energy 0.343465 Eh
Sum of electronic and zero-point Energies -975.985676 Eh
Sum of electronic and thermal Energies -975.964156 Eh
Sum of electronic and thermal Enthalpies -975.963212 Eh
Sum of electronic and thermal Free Energies -976.038398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8542 1.2712 -0.6188 5.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3147 -98.8203 -130.4298 4.1161 1.1626 -9.7268

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