GENERAL INFO

Title: 000019976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1090.79836752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2230 -5.3022 -3.4586 6.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1922 -111.3199 -134.4281 -12.9891 -1.8758 5.5006

JOB |

Energies

Energy Value Units
SCF Done: -1090.79832461 Eh
Zero-point correction 0.427234 Eh
Thermal correction to Energy 0.452131 Eh
Thermal correction to Enthalpy 0.453075 Eh
Thermal correction to Gibbs Free Energy 0.369936 Eh
Sum of electronic and zero-point Energies -1090.371091 Eh
Sum of electronic and thermal Energies -1090.346194 Eh
Sum of electronic and thermal Enthalpies -1090.345250 Eh
Sum of electronic and thermal Free Energies -1090.428389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1840 5.5643 -2.1051 6.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1310 -110.0669 -135.7552 -13.8794 -2.4985 0.0120

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