GENERAL INFO

Title: 000132792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -806.571350480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5251 1.7409 2.1564 3.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2025 -116.0898 -111.5449 0.9894 7.9274 -4.6799

JOB |

Energies

Energy Value Units
SCF Done: -806.571327393 Eh
Zero-point correction 0.351511 Eh
Thermal correction to Energy 0.369307 Eh
Thermal correction to Enthalpy 0.370252 Eh
Thermal correction to Gibbs Free Energy 0.305636 Eh
Sum of electronic and zero-point Energies -806.219816 Eh
Sum of electronic and thermal Energies -806.202020 Eh
Sum of electronic and thermal Enthalpies -806.201076 Eh
Sum of electronic and thermal Free Energies -806.265692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6442 1.4562 2.2764 3.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7704 -114.5197 -114.1972 0.2680 7.1430 -4.9417

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