GENERAL INFO

Title: 000033552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -945.086409486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9657 -1.0013 -1.2671 3.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0836 -137.3817 -136.1034 -4.6623 -3.1036 -2.5660

JOB |

Energies

Energy Value Units
SCF Done: -945.086195427 Eh
Zero-point correction 0.424452 Eh
Thermal correction to Energy 0.448160 Eh
Thermal correction to Enthalpy 0.449104 Eh
Thermal correction to Gibbs Free Energy 0.370847 Eh
Sum of electronic and zero-point Energies -944.661744 Eh
Sum of electronic and thermal Energies -944.638036 Eh
Sum of electronic and thermal Enthalpies -944.637092 Eh
Sum of electronic and thermal Free Energies -944.715348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0492 -2.9830 -1.1838 3.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8438 -133.1792 -135.0709 5.7961 2.1995 -1.8591

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