GENERAL INFO

Title: 000064548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 4 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: -1147.19341719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4342 0.6022 -1.7480 5.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6709 -160.6473 -151.4675 0.9119 1.5627 -2.6980

JOB |

Energies

Energy Value Units
SCF Done: -1147.19319069 Eh
Zero-point correction 0.474603 Eh
Thermal correction to Energy 0.498731 Eh
Thermal correction to Enthalpy 0.499675 Eh
Thermal correction to Gibbs Free Energy 0.419726 Eh
Sum of electronic and zero-point Energies -1146.718588 Eh
Sum of electronic and thermal Energies -1146.694459 Eh
Sum of electronic and thermal Enthalpies -1146.693515 Eh
Sum of electronic and thermal Free Energies -1146.773465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2637 -1.6947 1.5351 5.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5132 -157.5375 -154.6182 -0.8808 -1.7286 -4.9729

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