GENERAL INFO

Title: 000183224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -825.222734006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7537 0.9269 -3.4798 3.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4356 -98.7290 -121.4263 -9.2274 -8.0544 -0.8840

JOB |

Energies

Energy Value Units
SCF Done: -825.222659881 Eh
Zero-point correction 0.313226 Eh
Thermal correction to Energy 0.331970 Eh
Thermal correction to Enthalpy 0.332914 Eh
Thermal correction to Gibbs Free Energy 0.265274 Eh
Sum of electronic and zero-point Energies -824.909434 Eh
Sum of electronic and thermal Energies -824.890690 Eh
Sum of electronic and thermal Enthalpies -824.889746 Eh
Sum of electronic and thermal Free Energies -824.957386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9587 -0.4629 3.5221 3.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0458 -100.2483 -122.1157 9.9545 4.7568 -4.2550

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