GENERAL INFO

Title: 000045231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -1059.75279739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9564 -3.9373 -2.5990 4.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3916 -148.2140 -144.0708 -7.1768 -0.7346 -1.1094

JOB |

Energies

Energy Value Units
SCF Done: -1059.75267838 Eh
Zero-point correction 0.474048 Eh
Thermal correction to Energy 0.498929 Eh
Thermal correction to Enthalpy 0.499874 Eh
Thermal correction to Gibbs Free Energy 0.415951 Eh
Sum of electronic and zero-point Energies -1059.278630 Eh
Sum of electronic and thermal Energies -1059.253749 Eh
Sum of electronic and thermal Enthalpies -1059.252805 Eh
Sum of electronic and thermal Free Energies -1059.336728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0899 3.4911 3.1295 4.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2241 -148.7981 -145.0067 6.8880 0.8420 -2.6730

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