GENERAL INFO

Title: 000207644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1013.43545022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5809 -1.9233 1.8645 7.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3386 -111.7583 -124.4074 9.8310 0.3316 0.9458

JOB |

Energies

Energy Value Units
SCF Done: -1013.43528207 Eh
Zero-point correction 0.396156 Eh
Thermal correction to Energy 0.417417 Eh
Thermal correction to Enthalpy 0.418361 Eh
Thermal correction to Gibbs Free Energy 0.345485 Eh
Sum of electronic and zero-point Energies -1013.039126 Eh
Sum of electronic and thermal Energies -1013.017865 Eh
Sum of electronic and thermal Enthalpies -1013.016921 Eh
Sum of electronic and thermal Free Energies -1013.089797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8729 -3.1647 -1.3161 5.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3755 -112.4139 -121.8456 -11.3988 2.8556 -5.0993

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