GENERAL INFO

Title: 000155438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -844.601497625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9568 3.3361 1.0864 3.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0562 -114.5788 -122.9683 -1.5671 0.6749 -3.5742

JOB |

Energies

Energy Value Units
SCF Done: -844.601556894 Eh
Zero-point correction 0.360439 Eh
Thermal correction to Energy 0.377085 Eh
Thermal correction to Enthalpy 0.378029 Eh
Thermal correction to Gibbs Free Energy 0.314372 Eh
Sum of electronic and zero-point Energies -844.241118 Eh
Sum of electronic and thermal Energies -844.224472 Eh
Sum of electronic and thermal Enthalpies -844.223528 Eh
Sum of electronic and thermal Free Energies -844.287184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0856 3.3982 0.7072 3.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3193 -115.2925 -122.2701 -2.2112 0.0807 -4.5302

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