GENERAL INFO

Title: 000116729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -828.971316754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8763 -1.1188 0.4364 4.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5488 -94.9300 -108.8289 -0.0926 5.0231 -0.9547

JOB |

Energies

Energy Value Units
SCF Done: -828.971290019 Eh
Zero-point correction 0.382854 Eh
Thermal correction to Energy 0.401081 Eh
Thermal correction to Enthalpy 0.402025 Eh
Thermal correction to Gibbs Free Energy 0.335539 Eh
Sum of electronic and zero-point Energies -828.588436 Eh
Sum of electronic and thermal Energies -828.570209 Eh
Sum of electronic and thermal Enthalpies -828.569265 Eh
Sum of electronic and thermal Free Energies -828.635751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1354 0.7782 -0.8209 3.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0526 -94.4334 -108.9388 -4.8338 1.3843 -2.0167

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