GENERAL INFO

Title: 000131763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -980.748487706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6568 -0.0254 -1.2724 2.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4031 -140.6953 -136.3873 -2.1403 -2.3819 -0.2769

JOB |

Energies

Energy Value Units
SCF Done: -980.748523755 Eh
Zero-point correction 0.390150 Eh
Thermal correction to Energy 0.411059 Eh
Thermal correction to Enthalpy 0.412003 Eh
Thermal correction to Gibbs Free Energy 0.340927 Eh
Sum of electronic and zero-point Energies -980.358373 Eh
Sum of electronic and thermal Energies -980.337465 Eh
Sum of electronic and thermal Enthalpies -980.336521 Eh
Sum of electronic and thermal Free Energies -980.407597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5458 -0.4405 1.3343 2.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8731 -138.5654 -136.1659 7.3257 -3.0226 -0.5156

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