GENERAL INFO

Title: 000047706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31120
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: -1154.29532862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7973 -4.3472 0.9237 4.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1701 -157.5737 -160.3492 13.7894 1.0473 1.1730

JOB |

Energies

Energy Value Units
SCF Done: -1154.29522668 Eh
Zero-point correction 0.520477 Eh
Thermal correction to Energy 0.547623 Eh
Thermal correction to Enthalpy 0.548567 Eh
Thermal correction to Gibbs Free Energy 0.459827 Eh
Sum of electronic and zero-point Energies -1153.774749 Eh
Sum of electronic and thermal Energies -1153.747604 Eh
Sum of electronic and thermal Enthalpies -1153.746660 Eh
Sum of electronic and thermal Free Energies -1153.835400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1840 4.2819 0.8068 4.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8574 -155.1081 -160.2579 14.6807 -1.0547 -0.8005

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