GENERAL INFO

Title: 000128534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66043
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: -1016.66663737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0616 1.7887 -1.3012 2.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1991 -125.4575 -145.3395 3.5943 1.6650 -9.1670

JOB |

Energies

Energy Value Units
SCF Done: -1016.66664943 Eh
Zero-point correction 0.364712 Eh
Thermal correction to Energy 0.386346 Eh
Thermal correction to Enthalpy 0.387291 Eh
Thermal correction to Gibbs Free Energy 0.312695 Eh
Sum of electronic and zero-point Energies -1016.301937 Eh
Sum of electronic and thermal Energies -1016.280303 Eh
Sum of electronic and thermal Enthalpies -1016.279359 Eh
Sum of electronic and thermal Free Energies -1016.353954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3011 -1.9477 0.7298 2.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3364 -122.6002 -148.5527 -1.6241 -3.8996 -2.7786

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