GENERAL INFO

Title: 000180498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 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: -714.385603329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4916 -0.0230 -0.3446 2.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7167 -103.6359 -104.0699 4.7409 -2.6174 -1.4305

JOB |

Energies

Energy Value Units
SCF Done: -714.385660376 Eh
Zero-point correction 0.348612 Eh
Thermal correction to Energy 0.366080 Eh
Thermal correction to Enthalpy 0.367024 Eh
Thermal correction to Gibbs Free Energy 0.302055 Eh
Sum of electronic and zero-point Energies -714.037048 Eh
Sum of electronic and thermal Energies -714.019580 Eh
Sum of electronic and thermal Enthalpies -714.018636 Eh
Sum of electronic and thermal Free Energies -714.083605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4909 0.0566 0.3449 2.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1142 -102.4186 -105.0458 -5.3758 -0.5900 0.8202

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