GENERAL INFO

Title: 000057076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -904.900809423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7720 -1.7139 -0.6537 1.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8638 -133.4187 -122.6535 -1.1182 -3.3427 -3.6860

JOB |

Energies

Energy Value Units
SCF Done: -904.900820592 Eh
Zero-point correction 0.393876 Eh
Thermal correction to Energy 0.414228 Eh
Thermal correction to Enthalpy 0.415173 Eh
Thermal correction to Gibbs Free Energy 0.344460 Eh
Sum of electronic and zero-point Energies -904.506944 Eh
Sum of electronic and thermal Energies -904.486592 Eh
Sum of electronic and thermal Enthalpies -904.485648 Eh
Sum of electronic and thermal Free Energies -904.556361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7611 -1.6496 -0.8120 1.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7612 -132.6689 -123.4233 -1.1002 -3.5911 -4.6299

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