GENERAL INFO

Title: 000046998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30672
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: -827.608533243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0544 -1.1723 1.3801 1.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9674 -117.0224 -112.3557 -1.4237 0.7368 -0.0862

JOB |

Energies

Energy Value Units
SCF Done: -827.608589552 Eh
Zero-point correction 0.359397 Eh
Thermal correction to Energy 0.378321 Eh
Thermal correction to Enthalpy 0.379265 Eh
Thermal correction to Gibbs Free Energy 0.310609 Eh
Sum of electronic and zero-point Energies -827.249193 Eh
Sum of electronic and thermal Energies -827.230269 Eh
Sum of electronic and thermal Enthalpies -827.229324 Eh
Sum of electronic and thermal Free Energies -827.297980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -1.5318 0.9672 1.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1527 -112.5093 -116.7184 1.0961 -2.5542 0.5268

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