GENERAL INFO

Title: 000005401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1311.98951031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4195 -0.6434 1.3160 4.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3823 -149.0626 -166.7114 -22.2653 14.4222 -3.2055

JOB |

Energies

Energy Value Units
SCF Done: -1311.98950085 Eh
Zero-point correction 0.429252 Eh
Thermal correction to Energy 0.456239 Eh
Thermal correction to Enthalpy 0.457183 Eh
Thermal correction to Gibbs Free Energy 0.369487 Eh
Sum of electronic and zero-point Energies -1311.560249 Eh
Sum of electronic and thermal Energies -1311.533262 Eh
Sum of electronic and thermal Enthalpies -1311.532317 Eh
Sum of electronic and thermal Free Energies -1311.620014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4281 -0.5075 -1.3476 4.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1372 -149.5509 -165.9083 21.1043 16.1393 4.7406

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