GENERAL INFO

Title: 000173619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1245.23092918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8996 0.4273 0.4200 2.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5792 -168.7635 -170.6961 -5.0757 -10.1085 7.0728

JOB |

Energies

Energy Value Units
SCF Done: -1245.23091751 Eh
Zero-point correction 0.497278 Eh
Thermal correction to Energy 0.523964 Eh
Thermal correction to Enthalpy 0.524908 Eh
Thermal correction to Gibbs Free Energy 0.439232 Eh
Sum of electronic and zero-point Energies -1244.733640 Eh
Sum of electronic and thermal Energies -1244.706954 Eh
Sum of electronic and thermal Enthalpies -1244.706010 Eh
Sum of electronic and thermal Free Energies -1244.791685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8885 0.5519 0.3391 2.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1227 -165.7562 -173.3369 -7.6037 -9.0289 6.2958

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