GENERAL INFO

Title: 000212371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO2
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: -984.558683355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7159 -0.0761 0.5156 0.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6604 -139.7133 -139.2263 5.6919 -7.6275 0.5466

JOB |

Energies

Energy Value Units
SCF Done: -984.558407049 Eh
Zero-point correction 0.473066 Eh
Thermal correction to Energy 0.495177 Eh
Thermal correction to Enthalpy 0.496122 Eh
Thermal correction to Gibbs Free Energy 0.422245 Eh
Sum of electronic and zero-point Energies -984.085341 Eh
Sum of electronic and thermal Energies -984.063230 Eh
Sum of electronic and thermal Enthalpies -984.062285 Eh
Sum of electronic and thermal Free Energies -984.136162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6919 -0.0279 -0.5508 0.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2078 -138.6053 -138.6963 -5.2502 -9.3777 0.4438

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