GENERAL INFO

Title: 000049031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29985
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: -1059.75349819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0829 -3.1079 -0.8784 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0456 -145.7748 -146.1784 4.3993 4.2980 0.9154

JOB |

Energies

Energy Value Units
SCF Done: -1059.75343334 Eh
Zero-point correction 0.474190 Eh
Thermal correction to Energy 0.500145 Eh
Thermal correction to Enthalpy 0.501089 Eh
Thermal correction to Gibbs Free Energy 0.414695 Eh
Sum of electronic and zero-point Energies -1059.279244 Eh
Sum of electronic and thermal Energies -1059.253288 Eh
Sum of electronic and thermal Enthalpies -1059.252344 Eh
Sum of electronic and thermal Free Energies -1059.338739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1211 3.1544 -0.5625 3.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8247 -146.0662 -146.8873 -5.4601 -2.7150 0.9505

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