GENERAL INFO

Title: 000207849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 1 O 1
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: -949.094982177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7650 0.9956 0.0024 9.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0660 -120.3941 -125.5908 -5.4855 -1.4424 -1.5333

JOB |

Energies

Energy Value Units
SCF Done: -949.094903751 Eh
Zero-point correction 0.512428 Eh
Thermal correction to Energy 0.534605 Eh
Thermal correction to Enthalpy 0.535549 Eh
Thermal correction to Gibbs Free Energy 0.461172 Eh
Sum of electronic and zero-point Energies -948.582476 Eh
Sum of electronic and thermal Energies -948.560299 Eh
Sum of electronic and thermal Enthalpies -948.559354 Eh
Sum of electronic and thermal Free Energies -948.633731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2820 -0.5655 -0.3024 9.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9244 -120.1076 -126.0550 -4.4532 0.1376 0.7532

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