GENERAL INFO

Title: 000189372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113980
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: -806.536599525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7599 3.9060 -1.0272 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9349 -123.4380 -113.8133 -10.8541 15.7203 4.0327

JOB |

Energies

Energy Value Units
SCF Done: -806.536602723 Eh
Zero-point correction 0.346434 Eh
Thermal correction to Energy 0.365901 Eh
Thermal correction to Enthalpy 0.366845 Eh
Thermal correction to Gibbs Free Energy 0.298054 Eh
Sum of electronic and zero-point Energies -806.190169 Eh
Sum of electronic and thermal Energies -806.170702 Eh
Sum of electronic and thermal Enthalpies -806.169758 Eh
Sum of electronic and thermal Free Energies -806.238549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6314 4.0954 -0.4853 4.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4725 -127.3682 -110.6673 15.6737 11.7445 1.1819

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