GENERAL INFO

Title: 000049088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -984.601060776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3485 1.4771 -0.4069 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3946 -137.0297 -143.4758 13.8380 -3.6598 -0.0530

JOB |

Energies

Energy Value Units
SCF Done: -984.600965025 Eh
Zero-point correction 0.471423 Eh
Thermal correction to Energy 0.494858 Eh
Thermal correction to Enthalpy 0.495802 Eh
Thermal correction to Gibbs Free Energy 0.416952 Eh
Sum of electronic and zero-point Energies -984.129542 Eh
Sum of electronic and thermal Energies -984.106108 Eh
Sum of electronic and thermal Enthalpies -984.105163 Eh
Sum of electronic and thermal Free Energies -984.184013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2930 1.5069 -0.4713 2.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9301 -137.7638 -143.8734 14.1283 -3.2493 0.8712

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