GENERAL INFO

Title: 000217149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O3
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: -1089.44315293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0970 2.4091 0.9496 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5690 -151.8153 -145.8801 24.8786 -3.6782 -3.4001

JOB |

Energies

Energy Value Units
SCF Done: -1089.44299275 Eh
Zero-point correction 0.408827 Eh
Thermal correction to Energy 0.432322 Eh
Thermal correction to Enthalpy 0.433266 Eh
Thermal correction to Gibbs Free Energy 0.352938 Eh
Sum of electronic and zero-point Energies -1089.034166 Eh
Sum of electronic and thermal Energies -1089.010671 Eh
Sum of electronic and thermal Enthalpies -1089.009727 Eh
Sum of electronic and thermal Free Energies -1089.090055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1218 -2.1458 1.3954 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8058 -150.9552 -147.9658 25.5549 -3.5923 4.2449

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