GENERAL INFO

Title: 000040395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 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: -1076.72272355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8306 0.8838 0.9638 1.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7295 -139.8151 -146.3781 1.4231 -3.6396 -0.1540

JOB |

Energies

Energy Value Units
SCF Done: -1076.72272568 Eh
Zero-point correction 0.469162 Eh
Thermal correction to Energy 0.495126 Eh
Thermal correction to Enthalpy 0.496070 Eh
Thermal correction to Gibbs Free Energy 0.410112 Eh
Sum of electronic and zero-point Energies -1076.253563 Eh
Sum of electronic and thermal Energies -1076.227600 Eh
Sum of electronic and thermal Enthalpies -1076.226655 Eh
Sum of electronic and thermal Free Energies -1076.312614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8257 0.8762 0.9748 1.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1726 -139.8953 -146.4501 1.8798 -3.3232 -0.0614

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