GENERAL INFO

Title: 000075839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 2
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: -1051.10835658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1155 -0.1834 -1.0777 6.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0861 -137.8680 -139.8104 -1.1696 -3.1111 -12.4148

JOB |

Energies

Energy Value Units
SCF Done: -1051.10834071 Eh
Zero-point correction 0.383377 Eh
Thermal correction to Energy 0.407361 Eh
Thermal correction to Enthalpy 0.408305 Eh
Thermal correction to Gibbs Free Energy 0.326111 Eh
Sum of electronic and zero-point Energies -1050.724964 Eh
Sum of electronic and thermal Energies -1050.700980 Eh
Sum of electronic and thermal Enthalpies -1050.700036 Eh
Sum of electronic and thermal Free Energies -1050.782230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1383 -0.2511 -0.9271 6.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7259 -126.2277 -151.1117 2.4970 2.7033 -2.2578

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