GENERAL INFO

Title: 000058083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35568
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: -825.168512952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6642 1.0755 1.8881 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3096 -111.9289 -108.4470 -4.3207 -2.1418 -0.4721

JOB |

Energies

Energy Value Units
SCF Done: -825.168446596 Eh
Zero-point correction 0.313508 Eh
Thermal correction to Energy 0.330672 Eh
Thermal correction to Enthalpy 0.331616 Eh
Thermal correction to Gibbs Free Energy 0.267444 Eh
Sum of electronic and zero-point Energies -824.854938 Eh
Sum of electronic and thermal Energies -824.837775 Eh
Sum of electronic and thermal Enthalpies -824.836831 Eh
Sum of electronic and thermal Free Energies -824.901003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6419 -0.3100 -2.1572 2.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2545 -111.4049 -109.4760 2.6400 3.9657 -1.8236

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