GENERAL INFO

Title: 000045384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -907.034962372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2607 -0.5033 0.6837 1.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4125 -122.3389 -127.3032 -3.2993 -2.2752 -0.2751

JOB |

Energies

Energy Value Units
SCF Done: -907.034863444 Eh
Zero-point correction 0.419629 Eh
Thermal correction to Energy 0.442991 Eh
Thermal correction to Enthalpy 0.443935 Eh
Thermal correction to Gibbs Free Energy 0.360161 Eh
Sum of electronic and zero-point Energies -906.615234 Eh
Sum of electronic and thermal Energies -906.591872 Eh
Sum of electronic and thermal Enthalpies -906.590928 Eh
Sum of electronic and thermal Free Energies -906.674703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8920 1.0336 0.6695 1.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3005 -126.9101 -127.3502 -5.0025 1.8661 1.1915

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