GENERAL INFO

Title: 000018347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 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: -1113.88132977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4325 0.7286 1.8806 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7687 -146.1497 -152.3758 20.6636 1.8309 2.7265

JOB |

Energies

Energy Value Units
SCF Done: -1113.88127263 Eh
Zero-point correction 0.468461 Eh
Thermal correction to Energy 0.495311 Eh
Thermal correction to Enthalpy 0.496255 Eh
Thermal correction to Gibbs Free Energy 0.408328 Eh
Sum of electronic and zero-point Energies -1113.412812 Eh
Sum of electronic and thermal Energies -1113.385962 Eh
Sum of electronic and thermal Enthalpies -1113.385017 Eh
Sum of electronic and thermal Free Energies -1113.472945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4777 1.0996 1.6518 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0350 -146.1292 -153.1743 20.3885 -3.1123 1.0168

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