GENERAL INFO

Title: 000005059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1057.12800549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7751 0.0449 0.7696 2.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9946 -146.0913 -144.4043 -1.0599 0.6324 -6.5983

JOB |

Energies

Energy Value Units
SCF Done: -1057.12793714 Eh
Zero-point correction 0.414685 Eh
Thermal correction to Energy 0.437647 Eh
Thermal correction to Enthalpy 0.438591 Eh
Thermal correction to Gibbs Free Energy 0.359032 Eh
Sum of electronic and zero-point Energies -1056.713252 Eh
Sum of electronic and thermal Energies -1056.690290 Eh
Sum of electronic and thermal Enthalpies -1056.689346 Eh
Sum of electronic and thermal Free Energies -1056.768905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7815 -0.4996 -0.5612 2.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5509 -140.2423 -150.0855 1.7456 -0.8150 4.5709

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