GENERAL INFO

Title: 000207991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1099.37289191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2587 0.1465 1.7022 13.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3418 -129.0761 -132.8376 -4.2234 -6.5491 2.5020

JOB |

Energies

Energy Value Units
SCF Done: -1099.37277214 Eh
Zero-point correction 0.517044 Eh
Thermal correction to Energy 0.543271 Eh
Thermal correction to Enthalpy 0.544215 Eh
Thermal correction to Gibbs Free Energy 0.457954 Eh
Sum of electronic and zero-point Energies -1098.855728 Eh
Sum of electronic and thermal Energies -1098.829501 Eh
Sum of electronic and thermal Enthalpies -1098.828557 Eh
Sum of electronic and thermal Free Energies -1098.914818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9907 -1.0227 3.5033 11.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9240 -129.3721 -131.2413 1.0176 10.6541 -0.4618

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