GENERAL INFO

Title: 000056566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -827.529977704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8334 -3.1392 -1.3072 3.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7943 -126.1745 -116.4964 10.1801 8.2447 -0.9818

JOB |

Energies

Energy Value Units
SCF Done: -827.529923647 Eh
Zero-point correction 0.353495 Eh
Thermal correction to Energy 0.374077 Eh
Thermal correction to Enthalpy 0.375021 Eh
Thermal correction to Gibbs Free Energy 0.301209 Eh
Sum of electronic and zero-point Energies -827.176429 Eh
Sum of electronic and thermal Energies -827.155846 Eh
Sum of electronic and thermal Enthalpies -827.154902 Eh
Sum of electronic and thermal Free Energies -827.228714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0814 3.3432 -1.6063 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9689 -129.3121 -117.3764 4.0138 -8.2570 4.0580

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