GENERAL INFO

Title: 000188831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -942.769527829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9888 -2.5302 -1.2105 3.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6918 -127.2120 -134.0770 13.8811 13.5055 -0.4644

JOB |

Energies

Energy Value Units
SCF Done: -942.769368676 Eh
Zero-point correction 0.386456 Eh
Thermal correction to Energy 0.406677 Eh
Thermal correction to Enthalpy 0.407621 Eh
Thermal correction to Gibbs Free Energy 0.335451 Eh
Sum of electronic and zero-point Energies -942.382912 Eh
Sum of electronic and thermal Energies -942.362692 Eh
Sum of electronic and thermal Enthalpies -942.361748 Eh
Sum of electronic and thermal Free Energies -942.433917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9843 -2.3449 -1.5443 3.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9942 -127.4588 -134.1828 11.7499 15.0008 0.3803

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