GENERAL INFO

Title: 000207085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1055.94615361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1234 1.0236 -0.2420 1.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4450 -135.4180 -147.0705 -3.4619 0.9035 -2.2301

JOB |

Energies

Energy Value Units
SCF Done: -1055.94598868 Eh
Zero-point correction 0.398223 Eh
Thermal correction to Energy 0.417708 Eh
Thermal correction to Enthalpy 0.418652 Eh
Thermal correction to Gibbs Free Energy 0.348924 Eh
Sum of electronic and zero-point Energies -1055.547766 Eh
Sum of electronic and thermal Energies -1055.528280 Eh
Sum of electronic and thermal Enthalpies -1055.527336 Eh
Sum of electronic and thermal Free Energies -1055.597065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3752 0.9875 0.0713 1.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4357 -137.0758 -147.2871 -4.8104 -0.2970 1.4274

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