GENERAL INFO

Title: 000193302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1075.52217844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5470 -1.7646 0.2474 2.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9220 -140.2197 -149.4618 -3.5152 2.4043 -2.2268

JOB |

Energies

Energy Value Units
SCF Done: -1075.52214548 Eh
Zero-point correction 0.451829 Eh
Thermal correction to Energy 0.474959 Eh
Thermal correction to Enthalpy 0.475903 Eh
Thermal correction to Gibbs Free Energy 0.400238 Eh
Sum of electronic and zero-point Energies -1075.070316 Eh
Sum of electronic and thermal Energies -1075.047186 Eh
Sum of electronic and thermal Enthalpies -1075.046242 Eh
Sum of electronic and thermal Free Energies -1075.121907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5570 -1.7629 0.1941 2.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1048 -140.1016 -149.5712 -3.5360 2.3046 -1.9091

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