GENERAL INFO

Title: 000028789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 5 O 2
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: -1203.25799196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7397 5.0224 1.6290 11.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1141 -156.8432 -166.0168 15.4261 1.5602 -6.4351

JOB |

Energies

Energy Value Units
SCF Done: -1203.25792504 Eh
Zero-point correction 0.492113 Eh
Thermal correction to Energy 0.518450 Eh
Thermal correction to Enthalpy 0.519394 Eh
Thermal correction to Gibbs Free Energy 0.433129 Eh
Sum of electronic and zero-point Energies -1202.765812 Eh
Sum of electronic and thermal Energies -1202.739475 Eh
Sum of electronic and thermal Enthalpies -1202.738531 Eh
Sum of electronic and thermal Free Energies -1202.824796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6879 5.1353 -1.5879 11.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2084 -157.8536 -166.1977 -17.9912 1.2686 6.0527

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