GENERAL INFO

Title: 000105189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1018.26756207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5284 -1.0925 -1.0638 7.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2754 -111.9572 -140.0918 5.2355 -8.3490 4.5983

JOB |

Energies

Energy Value Units
SCF Done: -1018.26755230 Eh
Zero-point correction 0.398906 Eh
Thermal correction to Energy 0.422366 Eh
Thermal correction to Enthalpy 0.423310 Eh
Thermal correction to Gibbs Free Energy 0.344021 Eh
Sum of electronic and zero-point Energies -1017.868647 Eh
Sum of electronic and thermal Energies -1017.845186 Eh
Sum of electronic and thermal Enthalpies -1017.844242 Eh
Sum of electronic and thermal Free Energies -1017.923531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6470 0.6882 -0.2079 6.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5863 -111.5590 -141.1567 5.9801 3.6521 -2.7142

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