GENERAL INFO

Title: 000181397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1150.22192493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2639 0.9610 0.9041 1.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0331 -171.5449 -167.0802 4.1440 3.6029 0.5504

JOB |

Energies

Energy Value Units
SCF Done: -1150.22206495 Eh
Zero-point correction 0.503304 Eh
Thermal correction to Energy 0.532272 Eh
Thermal correction to Enthalpy 0.533217 Eh
Thermal correction to Gibbs Free Energy 0.440908 Eh
Sum of electronic and zero-point Energies -1149.718761 Eh
Sum of electronic and thermal Energies -1149.689793 Eh
Sum of electronic and thermal Enthalpies -1149.688848 Eh
Sum of electronic and thermal Free Energies -1149.781156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2360 0.8031 1.0538 1.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1830 -171.6019 -166.4987 3.8081 5.4169 0.0060

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