GENERAL INFO

Title: 000066004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 4 O 1
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: -956.343292783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7120 1.3483 1.1589 5.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9089 -120.2698 -133.5221 -7.6716 -5.0791 -0.4607

JOB |

Energies

Energy Value Units
SCF Done: -956.343312979 Eh
Zero-point correction 0.412480 Eh
Thermal correction to Energy 0.434180 Eh
Thermal correction to Enthalpy 0.435124 Eh
Thermal correction to Gibbs Free Energy 0.357191 Eh
Sum of electronic and zero-point Energies -955.930833 Eh
Sum of electronic and thermal Energies -955.909133 Eh
Sum of electronic and thermal Enthalpies -955.908189 Eh
Sum of electronic and thermal Free Energies -955.986122 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7432 1.2308 -1.1622 5.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4922 -120.6539 -133.6314 7.0050 -4.7478 0.4638

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