GENERAL INFO

Title: 000149670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1016.68756996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8123 3.1628 0.7567 4.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1673 -125.5060 -145.6787 22.0950 9.1363 0.4550

JOB |

Energies

Energy Value Units
SCF Done: -1016.68757170 Eh
Zero-point correction 0.366098 Eh
Thermal correction to Energy 0.387263 Eh
Thermal correction to Enthalpy 0.388207 Eh
Thermal correction to Gibbs Free Energy 0.315593 Eh
Sum of electronic and zero-point Energies -1016.321473 Eh
Sum of electronic and thermal Energies -1016.300309 Eh
Sum of electronic and thermal Enthalpies -1016.299365 Eh
Sum of electronic and thermal Free Energies -1016.371979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8405 3.1345 -0.7690 4.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8122 -124.8667 -145.9167 -20.9059 8.7983 -0.1377

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