GENERAL INFO

Title: 000064512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1089.47671797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3082 1.7697 -2.2557 6.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7452 -149.9718 -143.6443 1.6781 -14.1710 -3.1127

JOB |

Energies

Energy Value Units
SCF Done: -1089.47676694 Eh
Zero-point correction 0.407660 Eh
Thermal correction to Energy 0.430263 Eh
Thermal correction to Enthalpy 0.431207 Eh
Thermal correction to Gibbs Free Energy 0.357056 Eh
Sum of electronic and zero-point Energies -1089.069107 Eh
Sum of electronic and thermal Energies -1089.046504 Eh
Sum of electronic and thermal Enthalpies -1089.045560 Eh
Sum of electronic and thermal Free Energies -1089.119711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3096 2.1556 -1.8863 6.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9926 -144.3513 -150.3926 -11.0201 4.9308 -3.0154

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