GENERAL INFO

Title: 000202366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -995.191056452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0401 -3.6270 0.0235 3.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
244.1494 -109.0549 -113.4037 0.7107 10.2292 -0.1316

JOB |

Energies

Energy Value Units
SCF Done: -995.191044534 Eh
Zero-point correction 0.453729 Eh
Thermal correction to Energy 0.478698 Eh
Thermal correction to Enthalpy 0.479642 Eh
Thermal correction to Gibbs Free Energy 0.395866 Eh
Sum of electronic and zero-point Energies -994.737316 Eh
Sum of electronic and thermal Energies -994.712347 Eh
Sum of electronic and thermal Enthalpies -994.711403 Eh
Sum of electronic and thermal Free Energies -994.795179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0560 1.1733 0.0522 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
244.2187 -110.2762 -113.4776 0.0635 8.9618 -0.0270

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