GENERAL INFO

Title: 000010782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6384
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: -827.601503677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8700 -1.9035 -0.3840 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2174 -115.3157 -117.7836 -9.2044 3.7774 0.2471

JOB |

Energies

Energy Value Units
SCF Done: -827.601540774 Eh
Zero-point correction 0.359795 Eh
Thermal correction to Energy 0.378712 Eh
Thermal correction to Enthalpy 0.379656 Eh
Thermal correction to Gibbs Free Energy 0.310146 Eh
Sum of electronic and zero-point Energies -827.241746 Eh
Sum of electronic and thermal Energies -827.222829 Eh
Sum of electronic and thermal Enthalpies -827.221885 Eh
Sum of electronic and thermal Free Energies -827.291395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 1.9120 -0.2719 2.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7225 -115.0283 -117.8798 -9.6072 -3.9828 -0.2418

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