GENERAL INFO

Title: 000214804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H35NO
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: -949.859977231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 0.4636 -0.0727 0.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1663 -140.0305 -140.6859 -0.2539 4.2106 0.2604

JOB |

Energies

Energy Value Units
SCF Done: -949.859908456 Eh
Zero-point correction 0.516150 Eh
Thermal correction to Energy 0.541618 Eh
Thermal correction to Enthalpy 0.542563 Eh
Thermal correction to Gibbs Free Energy 0.461388 Eh
Sum of electronic and zero-point Energies -949.343759 Eh
Sum of electronic and thermal Energies -949.318290 Eh
Sum of electronic and thermal Enthalpies -949.317346 Eh
Sum of electronic and thermal Free Energies -949.398521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4557 0.5131 -0.1051 0.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3825 -140.0259 -141.4092 -0.2529 4.0302 0.6965

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