GENERAL INFO

Title: 000026828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1
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: -905.841591053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8230 0.5864 -0.3727 1.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8784 -134.4272 -123.2785 5.1311 3.0543 2.0692

JOB |

Energies

Energy Value Units
SCF Done: -905.841629867 Eh
Zero-point correction 0.399506 Eh
Thermal correction to Energy 0.420745 Eh
Thermal correction to Enthalpy 0.421689 Eh
Thermal correction to Gibbs Free Energy 0.345972 Eh
Sum of electronic and zero-point Energies -905.442124 Eh
Sum of electronic and thermal Energies -905.420885 Eh
Sum of electronic and thermal Enthalpies -905.419941 Eh
Sum of electronic and thermal Free Energies -905.495658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6823 0.7648 0.3319 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4392 -135.9422 -123.2270 -1.9254 3.4548 -0.7101

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