GENERAL INFO

Title: 000126788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76727
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: -1054.90015884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0350 0.0705 -3.3388 3.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4385 -132.5437 -140.0253 4.3448 5.9927 -1.1264

JOB |

Energies

Energy Value Units
SCF Done: -1054.90006303 Eh
Zero-point correction 0.381355 Eh
Thermal correction to Energy 0.405347 Eh
Thermal correction to Enthalpy 0.406291 Eh
Thermal correction to Gibbs Free Energy 0.328422 Eh
Sum of electronic and zero-point Energies -1054.518708 Eh
Sum of electronic and thermal Energies -1054.494716 Eh
Sum of electronic and thermal Enthalpies -1054.493772 Eh
Sum of electronic and thermal Free Energies -1054.571641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9877 -0.7138 3.2782 3.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2121 -132.6898 -140.8750 -2.7460 -7.1026 0.2863

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