GENERAL INFO

Title: 000025416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17593
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: -825.209627825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1270 -1.5654 -0.5303 1.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6421 -105.1558 -112.4891 -3.6004 -4.4185 -0.7480

JOB |

Energies

Energy Value Units
SCF Done: -825.209578183 Eh
Zero-point correction 0.313847 Eh
Thermal correction to Energy 0.332193 Eh
Thermal correction to Enthalpy 0.333138 Eh
Thermal correction to Gibbs Free Energy 0.263567 Eh
Sum of electronic and zero-point Energies -824.895731 Eh
Sum of electronic and thermal Energies -824.877385 Eh
Sum of electronic and thermal Enthalpies -824.876441 Eh
Sum of electronic and thermal Free Energies -824.946011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 1.6515 -0.1302 1.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6230 -106.1023 -111.2858 -3.9659 3.5767 2.4788

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