GENERAL INFO

Title: 000200382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120209
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: -825.170243652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8642 0.0835 -0.6592 1.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9364 -106.2013 -114.7103 0.0566 -0.4069 0.6372

JOB |

Energies

Energy Value Units
SCF Done: -825.170195983 Eh
Zero-point correction 0.312989 Eh
Thermal correction to Energy 0.331050 Eh
Thermal correction to Enthalpy 0.331994 Eh
Thermal correction to Gibbs Free Energy 0.264919 Eh
Sum of electronic and zero-point Energies -824.857207 Eh
Sum of electronic and thermal Energies -824.839146 Eh
Sum of electronic and thermal Enthalpies -824.838201 Eh
Sum of electronic and thermal Free Energies -824.905277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8416 -0.6473 -0.3263 1.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0955 -113.2047 -107.4458 -1.3136 -0.5834 -3.0136

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