GENERAL INFO

Title: 000132236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 4 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: -1107.99396463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6219 -2.8083 0.9724 3.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9496 -149.3659 -130.7680 -2.5792 -1.0790 0.5974

JOB |

Energies

Energy Value Units
SCF Done: -1107.99399435 Eh
Zero-point correction 0.448282 Eh
Thermal correction to Energy 0.476072 Eh
Thermal correction to Enthalpy 0.477016 Eh
Thermal correction to Gibbs Free Energy 0.390589 Eh
Sum of electronic and zero-point Energies -1107.545712 Eh
Sum of electronic and thermal Energies -1107.517922 Eh
Sum of electronic and thermal Enthalpies -1107.516978 Eh
Sum of electronic and thermal Free Energies -1107.603406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1904 3.2800 -0.3809 3.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5926 -147.3658 -132.0389 4.3889 1.8083 -4.6029

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