GENERAL INFO

Title: 000256425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H37NO
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: -951.090537312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5194 0.3007 -1.7143 2.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5525 -139.5423 -145.2158 5.4211 -3.1017 -1.4015

JOB |

Energies

Energy Value Units
SCF Done: -951.090504892 Eh
Zero-point correction 0.542945 Eh
Thermal correction to Energy 0.566176 Eh
Thermal correction to Enthalpy 0.567120 Eh
Thermal correction to Gibbs Free Energy 0.493892 Eh
Sum of electronic and zero-point Energies -950.547560 Eh
Sum of electronic and thermal Energies -950.524329 Eh
Sum of electronic and thermal Enthalpies -950.523384 Eh
Sum of electronic and thermal Free Energies -950.596613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5276 -0.2935 -1.7083 2.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4465 -139.7607 -145.1761 5.5840 3.1848 1.4826

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