GENERAL INFO

Title: 000019513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.93334045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3193 -3.2248 -2.8486 15.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5654 -122.2089 -134.0673 5.0889 3.6048 2.7304

JOB |

Energies

Energy Value Units
SCF Done: -1058.93322312 Eh
Zero-point correction 0.468040 Eh
Thermal correction to Energy 0.491760 Eh
Thermal correction to Enthalpy 0.492704 Eh
Thermal correction to Gibbs Free Energy 0.414731 Eh
Sum of electronic and zero-point Energies -1058.465183 Eh
Sum of electronic and thermal Energies -1058.441463 Eh
Sum of electronic and thermal Enthalpies -1058.440519 Eh
Sum of electronic and thermal Free Energies -1058.518492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8348 -3.6937 -2.8670 15.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9963 -122.1516 -134.0425 6.8938 3.3641 2.5240

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