GENERAL INFO

Title: 000018561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 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: -1134.65489551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3781 -1.2539 -4.3796 4.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5076 -141.5514 -157.7867 -1.6490 -7.6498 -7.6696

JOB |

Energies

Energy Value Units
SCF Done: -1134.65475092 Eh
Zero-point correction 0.464551 Eh
Thermal correction to Energy 0.490790 Eh
Thermal correction to Enthalpy 0.491734 Eh
Thermal correction to Gibbs Free Energy 0.402070 Eh
Sum of electronic and zero-point Energies -1134.190200 Eh
Sum of electronic and thermal Energies -1134.163961 Eh
Sum of electronic and thermal Enthalpies -1134.163016 Eh
Sum of electronic and thermal Free Energies -1134.252681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6122 1.4037 4.3064 4.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8806 -143.3077 -157.7502 -2.8603 9.1727 -6.1509

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