GENERAL INFO

Title: 000223235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131971
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: -951.081394706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2233 0.2717 1.1188 1.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7121 -145.1287 -133.3500 2.6469 2.9282 -0.8227

JOB |

Energies

Energy Value Units
SCF Done: -951.081281801 Eh
Zero-point correction 0.535696 Eh
Thermal correction to Energy 0.562540 Eh
Thermal correction to Enthalpy 0.563484 Eh
Thermal correction to Gibbs Free Energy 0.475845 Eh
Sum of electronic and zero-point Energies -950.545586 Eh
Sum of electronic and thermal Energies -950.518742 Eh
Sum of electronic and thermal Enthalpies -950.517797 Eh
Sum of electronic and thermal Free Energies -950.605437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1250 0.4060 -1.0933 1.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7753 -147.4673 -133.0311 -2.7153 2.2588 1.0360

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