GENERAL INFO

Title: 000246627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.403792544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4562 0.0954 3.2204 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6067 -117.5923 -110.1339 -5.3556 6.2387 -4.9990

JOB |

Energies

Energy Value Units
SCF Done: -827.403747329 Eh
Zero-point correction 0.343366 Eh
Thermal correction to Energy 0.362823 Eh
Thermal correction to Enthalpy 0.363767 Eh
Thermal correction to Gibbs Free Energy 0.293021 Eh
Sum of electronic and zero-point Energies -827.060382 Eh
Sum of electronic and thermal Energies -827.040924 Eh
Sum of electronic and thermal Enthalpies -827.039980 Eh
Sum of electronic and thermal Free Energies -827.110726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4550 -0.6096 -3.1649 4.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5591 -119.0197 -109.3176 4.2596 -6.7653 -3.5566

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