GENERAL INFO

Title: 000201786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -946.264506769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0775 -0.3375 -0.7604 1.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6007 -135.5884 -136.5515 4.2798 8.4364 -3.2671

JOB |

Energies

Energy Value Units
SCF Done: -946.264374862 Eh
Zero-point correction 0.447596 Eh
Thermal correction to Energy 0.471267 Eh
Thermal correction to Enthalpy 0.472211 Eh
Thermal correction to Gibbs Free Energy 0.391583 Eh
Sum of electronic and zero-point Energies -945.816779 Eh
Sum of electronic and thermal Energies -945.793108 Eh
Sum of electronic and thermal Enthalpies -945.792164 Eh
Sum of electronic and thermal Free Energies -945.872792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8267 -1.0615 -0.2087 1.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6644 -143.6606 -132.8629 5.7050 1.9381 -0.3881

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