GENERAL INFO

Title: 000037856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.464481633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3407 -2.2616 0.6033 2.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2244 -116.0413 -103.7338 0.6278 -3.3363 2.4211

JOB |

Energies

Energy Value Units
SCF Done: -789.464459183 Eh
Zero-point correction 0.350149 Eh
Thermal correction to Energy 0.369861 Eh
Thermal correction to Enthalpy 0.370805 Eh
Thermal correction to Gibbs Free Energy 0.298914 Eh
Sum of electronic and zero-point Energies -789.114310 Eh
Sum of electronic and thermal Energies -789.094598 Eh
Sum of electronic and thermal Enthalpies -789.093654 Eh
Sum of electronic and thermal Free Energies -789.165545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3518 0.7755 -2.2070 2.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3657 -105.3523 -114.5331 2.6101 1.7811 4.8185

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