GENERAL INFO

Title: 000059331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37772
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: -979.822695895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0504 -0.6388 2.2269 2.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0403 -124.7162 -138.8941 5.3719 -3.2673 1.0932

JOB |

Energies

Energy Value Units
SCF Done: -979.822678401 Eh
Zero-point correction 0.382984 Eh
Thermal correction to Energy 0.403955 Eh
Thermal correction to Enthalpy 0.404899 Eh
Thermal correction to Gibbs Free Energy 0.329723 Eh
Sum of electronic and zero-point Energies -979.439694 Eh
Sum of electronic and thermal Energies -979.418724 Eh
Sum of electronic and thermal Enthalpies -979.417779 Eh
Sum of electronic and thermal Free Energies -979.492956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0247 -0.3951 -2.2826 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1038 -124.9142 -138.6800 -4.8852 -3.9622 0.4113

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