GENERAL INFO

Title: 000184950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111797
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: -844.599018783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3361 -3.4922 2.1086 4.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7279 -135.9773 -116.2359 -7.3551 2.3592 -2.4413

JOB |

Energies

Energy Value Units
SCF Done: -844.599039537 Eh
Zero-point correction 0.351129 Eh
Thermal correction to Energy 0.370631 Eh
Thermal correction to Enthalpy 0.371575 Eh
Thermal correction to Gibbs Free Energy 0.301749 Eh
Sum of electronic and zero-point Energies -844.247911 Eh
Sum of electronic and thermal Energies -844.228408 Eh
Sum of electronic and thermal Enthalpies -844.227464 Eh
Sum of electronic and thermal Free Energies -844.297290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4652 -3.3445 -2.3142 4.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5041 -136.5707 -116.3306 6.8901 2.4325 0.5724

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