GENERAL INFO

Title: 000295045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36N2O
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: -1005.23302029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4252 0.6184 -3.5296 4.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9373 -147.5969 -142.5981 11.0397 -7.2000 2.3580

JOB |

Energies

Energy Value Units
SCF Done: -1005.23295283 Eh
Zero-point correction 0.530568 Eh
Thermal correction to Energy 0.559759 Eh
Thermal correction to Enthalpy 0.560703 Eh
Thermal correction to Gibbs Free Energy 0.463982 Eh
Sum of electronic and zero-point Energies -1004.702384 Eh
Sum of electronic and thermal Energies -1004.673194 Eh
Sum of electronic and thermal Enthalpies -1004.672250 Eh
Sum of electronic and thermal Free Energies -1004.768971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4223 -0.4409 -3.5580 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5461 -147.1185 -142.8903 10.5853 8.7802 -2.3989

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