GENERAL INFO

Title: 000062930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44102
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: -1021.33585930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0231 0.9439 -0.6864 2.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7761 -142.1793 -140.0886 -4.7932 6.3858 3.6643

JOB |

Energies

Energy Value Units
SCF Done: -1021.33598852 Eh
Zero-point correction 0.454374 Eh
Thermal correction to Energy 0.477303 Eh
Thermal correction to Enthalpy 0.478248 Eh
Thermal correction to Gibbs Free Energy 0.404280 Eh
Sum of electronic and zero-point Energies -1020.881615 Eh
Sum of electronic and thermal Energies -1020.858685 Eh
Sum of electronic and thermal Enthalpies -1020.857741 Eh
Sum of electronic and thermal Free Energies -1020.931708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0334 0.9779 0.6035 2.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8439 -143.2537 -138.9592 5.7592 5.5280 -3.2606

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