GENERAL INFO

Title: 000118170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1170.02153725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7566 2.2519 -1.0001 3.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5371 -138.4949 -165.5614 -7.3631 2.9224 -3.6568

JOB |

Energies

Energy Value Units
SCF Done: -1170.02152476 Eh
Zero-point correction 0.488997 Eh
Thermal correction to Energy 0.517710 Eh
Thermal correction to Enthalpy 0.518654 Eh
Thermal correction to Gibbs Free Energy 0.424237 Eh
Sum of electronic and zero-point Energies -1169.532527 Eh
Sum of electronic and thermal Energies -1169.503815 Eh
Sum of electronic and thermal Enthalpies -1169.502870 Eh
Sum of electronic and thermal Free Energies -1169.597288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7506 2.2899 0.9276 3.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2239 -138.1961 -165.7638 6.5464 2.5457 3.1263

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