GENERAL INFO

Title: 000003114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 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: -1055.67975754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7040 -0.4861 -2.9836 4.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6069 -141.5652 -154.6010 3.8892 4.0141 -4.3325

JOB |

Energies

Energy Value Units
SCF Done: -1055.67962129 Eh
Zero-point correction 0.459224 Eh
Thermal correction to Energy 0.483469 Eh
Thermal correction to Enthalpy 0.484413 Eh
Thermal correction to Gibbs Free Energy 0.406446 Eh
Sum of electronic and zero-point Energies -1055.220397 Eh
Sum of electronic and thermal Energies -1055.196153 Eh
Sum of electronic and thermal Enthalpies -1055.195208 Eh
Sum of electronic and thermal Free Energies -1055.273175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6220 -2.9561 -2.6922 4.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0885 -144.9023 -150.3730 4.5172 0.5285 -7.4687

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