GENERAL INFO

Title: 000030483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 3
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: -863.496720883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9080 -3.7465 1.1157 6.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4266 -111.7639 -115.4828 -17.0379 6.8458 1.2398

JOB |

Energies

Energy Value Units
SCF Done: -863.496740081 Eh
Zero-point correction 0.334837 Eh
Thermal correction to Energy 0.353360 Eh
Thermal correction to Enthalpy 0.354304 Eh
Thermal correction to Gibbs Free Energy 0.286349 Eh
Sum of electronic and zero-point Energies -863.161903 Eh
Sum of electronic and thermal Energies -863.143380 Eh
Sum of electronic and thermal Enthalpies -863.142436 Eh
Sum of electronic and thermal Free Energies -863.210391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9430 3.8222 -0.5744 6.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8269 -111.9928 -114.7604 18.0426 -4.4508 0.6252

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