GENERAL INFO

Title: 000124826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 3
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: -1054.96561757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6700 -1.8438 0.7796 8.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0704 -133.7126 -140.0072 -12.3592 8.5015 -5.9701

JOB |

Energies

Energy Value Units
SCF Done: -1054.96555233 Eh
Zero-point correction 0.384921 Eh
Thermal correction to Energy 0.406900 Eh
Thermal correction to Enthalpy 0.407845 Eh
Thermal correction to Gibbs Free Energy 0.332207 Eh
Sum of electronic and zero-point Energies -1054.580631 Eh
Sum of electronic and thermal Energies -1054.558652 Eh
Sum of electronic and thermal Enthalpies -1054.557708 Eh
Sum of electronic and thermal Free Energies -1054.633346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5809 2.1936 -0.8578 8.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4171 -130.9956 -142.6108 -14.5371 0.5064 4.4806

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