GENERAL INFO

Title: 000045839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31600
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: -806.545750312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6671 2.5060 -2.6772 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0253 -113.3603 -113.5633 -12.3587 12.6628 6.0712

JOB |

Energies

Energy Value Units
SCF Done: -806.545659308 Eh
Zero-point correction 0.350694 Eh
Thermal correction to Energy 0.368370 Eh
Thermal correction to Enthalpy 0.369315 Eh
Thermal correction to Gibbs Free Energy 0.302950 Eh
Sum of electronic and zero-point Energies -806.194965 Eh
Sum of electronic and thermal Energies -806.177289 Eh
Sum of electronic and thermal Enthalpies -806.176345 Eh
Sum of electronic and thermal Free Energies -806.242709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6157 1.3846 3.4204 4.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0625 -109.3349 -118.1027 6.7545 15.7397 -4.5660

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