GENERAL INFO

Title: 000029822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22175
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: -827.577403636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2744 -1.0791 -2.1203 5.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2589 -114.2141 -113.5618 12.7850 13.5337 -4.3330

JOB |

Energies

Energy Value Units
SCF Done: -827.577428652 Eh
Zero-point correction 0.355686 Eh
Thermal correction to Energy 0.375490 Eh
Thermal correction to Enthalpy 0.376434 Eh
Thermal correction to Gibbs Free Energy 0.306124 Eh
Sum of electronic and zero-point Energies -827.221743 Eh
Sum of electronic and thermal Energies -827.201939 Eh
Sum of electronic and thermal Enthalpies -827.200995 Eh
Sum of electronic and thermal Free Energies -827.271305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2907 0.8722 -2.1737 5.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1206 -113.3814 -114.3225 11.9683 -14.5745 4.2191

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