GENERAL INFO

Title: 000107823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 6 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: -1329.31412205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5288 3.5731 -1.2339 4.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4423 -176.0559 -166.9488 1.4012 -9.7618 26.7288

JOB |

Energies

Energy Value Units
SCF Done: -1329.31412588 Eh
Zero-point correction 0.441021 Eh
Thermal correction to Energy 0.468564 Eh
Thermal correction to Enthalpy 0.469508 Eh
Thermal correction to Gibbs Free Energy 0.379924 Eh
Sum of electronic and zero-point Energies -1328.873105 Eh
Sum of electronic and thermal Energies -1328.845562 Eh
Sum of electronic and thermal Enthalpies -1328.844617 Eh
Sum of electronic and thermal Free Energies -1328.934202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2705 -4.0670 -0.0333 4.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4702 -198.2226 -151.3111 -9.3227 -4.6013 18.5583

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