GENERAL INFO

Title: 000133849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68125
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: -979.834318156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1396 -0.7172 1.5619 3.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1898 -122.9061 -139.0827 -3.7990 -0.7595 -2.0388

JOB |

Energies

Energy Value Units
SCF Done: -979.834295970 Eh
Zero-point correction 0.381953 Eh
Thermal correction to Energy 0.403033 Eh
Thermal correction to Enthalpy 0.403977 Eh
Thermal correction to Gibbs Free Energy 0.332603 Eh
Sum of electronic and zero-point Energies -979.452343 Eh
Sum of electronic and thermal Energies -979.431263 Eh
Sum of electronic and thermal Enthalpies -979.430319 Eh
Sum of electronic and thermal Free Energies -979.501693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0489 -0.8129 -1.6887 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3309 -123.2276 -138.9932 4.7360 -0.1911 2.1863

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