GENERAL INFO

Title: 000046149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1154.30251556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0149 -0.0683 1.0337 1.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0956 -149.8695 -157.9201 -4.9300 6.7123 -4.4007

JOB |

Energies

Energy Value Units
SCF Done: -1154.30256024 Eh
Zero-point correction 0.518824 Eh
Thermal correction to Energy 0.546629 Eh
Thermal correction to Enthalpy 0.547573 Eh
Thermal correction to Gibbs Free Energy 0.457534 Eh
Sum of electronic and zero-point Energies -1153.783736 Eh
Sum of electronic and thermal Energies -1153.755931 Eh
Sum of electronic and thermal Enthalpies -1153.754987 Eh
Sum of electronic and thermal Free Energies -1153.845026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 0.3481 -0.9756 1.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8442 -148.1554 -160.1536 6.5250 -4.8032 -1.5697

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