GENERAL INFO

Title: 000020135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.31270520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5916 5.3796 -3.9184 7.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3110 -127.0721 -147.3706 -11.7800 2.5926 -19.0850

JOB |

Energies

Energy Value Units
SCF Done: -1169.31259597 Eh
Zero-point correction 0.481220 Eh
Thermal correction to Energy 0.508843 Eh
Thermal correction to Enthalpy 0.509787 Eh
Thermal correction to Gibbs Free Energy 0.419622 Eh
Sum of electronic and zero-point Energies -1168.831376 Eh
Sum of electronic and thermal Energies -1168.803753 Eh
Sum of electronic and thermal Enthalpies -1168.802809 Eh
Sum of electronic and thermal Free Energies -1168.892974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9175 -6.3463 -0.5199 7.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4454 -116.5113 -158.0754 -12.2030 7.3789 2.7322

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