GENERAL INFO

Title: 000029806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -995.572676961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3982 -4.1111 -0.1977 4.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5947 -136.7875 -139.9967 4.2429 4.3516 4.2280

JOB |

Energies

Energy Value Units
SCF Done: -995.572617778 Eh
Zero-point correction 0.437865 Eh
Thermal correction to Energy 0.460182 Eh
Thermal correction to Enthalpy 0.461127 Eh
Thermal correction to Gibbs Free Energy 0.385388 Eh
Sum of electronic and zero-point Energies -995.134752 Eh
Sum of electronic and thermal Energies -995.112435 Eh
Sum of electronic and thermal Enthalpies -995.111491 Eh
Sum of electronic and thermal Free Energies -995.187230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1507 4.1330 0.0073 4.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9471 -136.8541 -140.4954 4.0950 -4.0180 -4.3344

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