GENERAL INFO

Title: 000132359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 4 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1299.65358888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8406 5.3794 -1.1550 6.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4103 -149.8592 -161.5950 11.2005 0.9109 -2.4665

JOB |

Energies

Energy Value Units
SCF Done: -1299.65345568 Eh
Zero-point correction 0.506191 Eh
Thermal correction to Energy 0.534058 Eh
Thermal correction to Enthalpy 0.535002 Eh
Thermal correction to Gibbs Free Energy 0.443916 Eh
Sum of electronic and zero-point Energies -1299.147265 Eh
Sum of electronic and thermal Energies -1299.119398 Eh
Sum of electronic and thermal Enthalpies -1299.118453 Eh
Sum of electronic and thermal Free Energies -1299.209539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1411 -4.8763 0.1282 5.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1649 -151.5809 -162.0967 5.6717 -3.1627 -0.5686

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