GENERAL INFO

Title: 000071659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -979.802286414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0575 -0.4274 -0.5747 2.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6438 -127.8844 -133.7931 -1.7054 -2.2689 6.1856

JOB |

Energies

Energy Value Units
SCF Done: -979.802300533 Eh
Zero-point correction 0.384837 Eh
Thermal correction to Energy 0.404648 Eh
Thermal correction to Enthalpy 0.405592 Eh
Thermal correction to Gibbs Free Energy 0.334253 Eh
Sum of electronic and zero-point Energies -979.417464 Eh
Sum of electronic and thermal Energies -979.397653 Eh
Sum of electronic and thermal Enthalpies -979.396709 Eh
Sum of electronic and thermal Free Energies -979.468047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0968 0.0344 -0.5897 2.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3167 -124.8106 -135.8245 -2.6108 0.3325 -5.0254

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