GENERAL INFO

Title: 000201710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121649
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: -979.808124212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9511 -2.0559 2.4332 3.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3673 -132.7301 -146.2017 -6.5356 -15.4767 2.1982

JOB |

Energies

Energy Value Units
SCF Done: -979.808113958 Eh
Zero-point correction 0.382229 Eh
Thermal correction to Energy 0.403129 Eh
Thermal correction to Enthalpy 0.404074 Eh
Thermal correction to Gibbs Free Energy 0.331343 Eh
Sum of electronic and zero-point Energies -979.425884 Eh
Sum of electronic and thermal Energies -979.404984 Eh
Sum of electronic and thermal Enthalpies -979.404040 Eh
Sum of electronic and thermal Free Energies -979.476771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1699 3.0249 0.3056 3.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0261 -139.7358 -137.7916 7.6710 15.4362 -5.3597

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