GENERAL INFO

Title: 000054605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 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: -1126.21682051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8439 -5.6178 -2.7157 10.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0337 -134.0500 -137.7144 -5.3637 6.1372 0.9984

JOB |

Energies

Energy Value Units
SCF Done: -1126.21687921 Eh
Zero-point correction 0.389783 Eh
Thermal correction to Energy 0.413555 Eh
Thermal correction to Enthalpy 0.414499 Eh
Thermal correction to Gibbs Free Energy 0.334028 Eh
Sum of electronic and zero-point Energies -1125.827096 Eh
Sum of electronic and thermal Energies -1125.803324 Eh
Sum of electronic and thermal Enthalpies -1125.802380 Eh
Sum of electronic and thermal Free Energies -1125.882852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8530 8.0669 3.4405 10.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2185 -140.8138 -141.0775 -12.5756 -12.1955 -4.7693

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