GENERAL INFO

Title: 000281068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO2
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: -979.812509389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4839 1.9028 0.4703 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2208 -141.1359 -121.1655 5.2752 1.2289 -3.3272

JOB |

Energies

Energy Value Units
SCF Done: -979.812395263 Eh
Zero-point correction 0.381695 Eh
Thermal correction to Energy 0.403370 Eh
Thermal correction to Enthalpy 0.404314 Eh
Thermal correction to Gibbs Free Energy 0.326739 Eh
Sum of electronic and zero-point Energies -979.430700 Eh
Sum of electronic and thermal Energies -979.409025 Eh
Sum of electronic and thermal Enthalpies -979.408081 Eh
Sum of electronic and thermal Free Energies -979.485656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3757 1.9648 -0.2708 2.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6322 -143.6110 -120.9741 0.1250 1.3085 1.8921

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