GENERAL INFO

Title: 000157211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -864.692291555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8501 0.5413 1.8430 2.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3659 -108.7017 -121.9045 0.8991 7.9534 3.8412

JOB |

Energies

Energy Value Units
SCF Done: -864.692313747 Eh
Zero-point correction 0.353390 Eh
Thermal correction to Energy 0.374719 Eh
Thermal correction to Enthalpy 0.375663 Eh
Thermal correction to Gibbs Free Energy 0.300631 Eh
Sum of electronic and zero-point Energies -864.338924 Eh
Sum of electronic and thermal Energies -864.317595 Eh
Sum of electronic and thermal Enthalpies -864.316650 Eh
Sum of electronic and thermal Free Energies -864.391683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9630 0.5272 -1.7260 2.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7099 -108.5221 -122.5910 -1.3693 5.5155 -4.1618

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