GENERAL INFO

Title: 000025159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 4 O 2
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: -994.579156293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8480 5.0848 4.3618 6.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9953 -132.6077 -132.1365 9.2426 -11.9445 0.9403

JOB |

Energies

Energy Value Units
SCF Done: -994.579170164 Eh
Zero-point correction 0.430136 Eh
Thermal correction to Energy 0.453491 Eh
Thermal correction to Enthalpy 0.454435 Eh
Thermal correction to Gibbs Free Energy 0.372351 Eh
Sum of electronic and zero-point Energies -994.149034 Eh
Sum of electronic and thermal Energies -994.125680 Eh
Sum of electronic and thermal Enthalpies -994.124735 Eh
Sum of electronic and thermal Free Energies -994.206819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1652 6.6463 0.2578 6.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4658 -131.3927 -134.5736 -0.3902 -15.1542 0.6804

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