GENERAL INFO

Title: 000160872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -768.438469000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1305 -6.4741 -1.7023 7.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2198 -116.2523 -103.3723 15.8835 7.0154 -4.3967

JOB |

Energies

Energy Value Units
SCF Done: -768.438478013 Eh
Zero-point correction 0.345154 Eh
Thermal correction to Energy 0.361750 Eh
Thermal correction to Enthalpy 0.362694 Eh
Thermal correction to Gibbs Free Energy 0.300091 Eh
Sum of electronic and zero-point Energies -768.093324 Eh
Sum of electronic and thermal Energies -768.076728 Eh
Sum of electronic and thermal Enthalpies -768.075784 Eh
Sum of electronic and thermal Free Energies -768.138387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8072 -6.7108 1.5323 7.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1494 -118.3571 -103.2690 -17.0185 6.7053 4.4592

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