GENERAL INFO

Title: 000065908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 5 O 4
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: -1273.95892610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5939 0.3977 -0.7388 7.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1667 -141.9057 -160.1702 15.0745 12.6457 -1.9224

JOB |

Energies

Energy Value Units
SCF Done: -1273.95894049 Eh
Zero-point correction 0.421895 Eh
Thermal correction to Energy 0.448804 Eh
Thermal correction to Enthalpy 0.449748 Eh
Thermal correction to Gibbs Free Energy 0.363222 Eh
Sum of electronic and zero-point Energies -1273.537046 Eh
Sum of electronic and thermal Energies -1273.510137 Eh
Sum of electronic and thermal Enthalpies -1273.509192 Eh
Sum of electronic and thermal Free Energies -1273.595719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5967 0.4129 -0.7009 7.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3303 -141.8104 -160.2306 14.9301 13.1179 -1.1820

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