GENERAL INFO

Title: 000039648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 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: -1001.60710468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0569 3.4574 -1.7039 3.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2831 -150.9042 -143.0110 -8.5159 2.2600 8.3584

JOB |

Energies

Energy Value Units
SCF Done: -1001.60710556 Eh
Zero-point correction 0.465182 Eh
Thermal correction to Energy 0.490073 Eh
Thermal correction to Enthalpy 0.491017 Eh
Thermal correction to Gibbs Free Energy 0.406536 Eh
Sum of electronic and zero-point Energies -1001.141924 Eh
Sum of electronic and thermal Energies -1001.117033 Eh
Sum of electronic and thermal Enthalpies -1001.116089 Eh
Sum of electronic and thermal Free Energies -1001.200569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2478 3.6704 1.5616 3.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4257 -154.8310 -142.4044 2.7533 0.0976 -8.3334

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