GENERAL INFO

Title: 000117041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -993.235881297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6081 3.4017 -4.2732 5.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1727 -127.0956 -134.2558 2.1567 -4.8885 15.4762

JOB |

Energies

Energy Value Units
SCF Done: -993.235939280 Eh
Zero-point correction 0.391436 Eh
Thermal correction to Energy 0.415771 Eh
Thermal correction to Enthalpy 0.416715 Eh
Thermal correction to Gibbs Free Energy 0.334817 Eh
Sum of electronic and zero-point Energies -992.844503 Eh
Sum of electronic and thermal Energies -992.820168 Eh
Sum of electronic and thermal Enthalpies -992.819224 Eh
Sum of electronic and thermal Free Energies -992.901122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0251 -3.3852 4.3289 5.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8664 -126.9922 -135.3246 2.2585 0.9850 16.0304

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