GENERAL INFO

Title: 000046811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1021.44616417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1824 2.2094 -0.0726 2.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7896 -147.5595 -141.7812 -7.1960 -3.2158 2.1186

JOB |

Energies

Energy Value Units
SCF Done: -1021.44599661 Eh
Zero-point correction 0.453378 Eh
Thermal correction to Energy 0.476367 Eh
Thermal correction to Enthalpy 0.477311 Eh
Thermal correction to Gibbs Free Energy 0.400948 Eh
Sum of electronic and zero-point Energies -1020.992618 Eh
Sum of electronic and thermal Energies -1020.969630 Eh
Sum of electronic and thermal Enthalpies -1020.968686 Eh
Sum of electronic and thermal Free Energies -1021.045048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1686 -2.1132 0.6489 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7548 -146.4043 -143.4029 7.7700 0.8257 3.3388

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