GENERAL INFO

Title: 000046140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31464
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: -1154.29481951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7823 1.5611 0.0411 1.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6823 -154.3965 -159.0154 12.2801 -0.2576 2.3527

JOB |

Energies

Energy Value Units
SCF Done: -1154.29475368 Eh
Zero-point correction 0.519066 Eh
Thermal correction to Energy 0.546992 Eh
Thermal correction to Enthalpy 0.547936 Eh
Thermal correction to Gibbs Free Energy 0.456398 Eh
Sum of electronic and zero-point Energies -1153.775687 Eh
Sum of electronic and thermal Energies -1153.747761 Eh
Sum of electronic and thermal Enthalpies -1153.746817 Eh
Sum of electronic and thermal Free Energies -1153.838356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8084 1.5272 -0.2522 1.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2557 -153.8298 -159.7439 11.6303 -2.2482 1.2947

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