GENERAL INFO

Title: 000040040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 1
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: -984.347320182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3579 -0.6349 -0.5539 1.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0500 -134.2434 -137.9024 -4.9231 1.5254 0.5711

JOB |

Energies

Energy Value Units
SCF Done: -984.347389477 Eh
Zero-point correction 0.456634 Eh
Thermal correction to Energy 0.480154 Eh
Thermal correction to Enthalpy 0.481098 Eh
Thermal correction to Gibbs Free Energy 0.400632 Eh
Sum of electronic and zero-point Energies -983.890756 Eh
Sum of electronic and thermal Energies -983.867235 Eh
Sum of electronic and thermal Enthalpies -983.866291 Eh
Sum of electronic and thermal Free Energies -983.946758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9476 1.1696 0.5360 1.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9126 -139.7323 -137.9226 5.4159 -1.0071 1.2595

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