GENERAL INFO

Title: 000201617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119507
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: -1134.64448724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4731 -0.7057 0.1775 1.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3155 -160.0221 -147.8491 9.3758 -2.3883 1.1920

JOB |

Energies

Energy Value Units
SCF Done: -1134.64453235 Eh
Zero-point correction 0.465534 Eh
Thermal correction to Energy 0.490613 Eh
Thermal correction to Enthalpy 0.491557 Eh
Thermal correction to Gibbs Free Energy 0.410641 Eh
Sum of electronic and zero-point Energies -1134.178998 Eh
Sum of electronic and thermal Energies -1134.153920 Eh
Sum of electronic and thermal Enthalpies -1134.152976 Eh
Sum of electronic and thermal Free Energies -1134.233891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 -0.7482 0.0984 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2371 -159.5679 -147.8661 9.6238 -2.2468 0.7053

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