GENERAL INFO

Title: 000218952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.178024420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4251 1.2269 -1.0466 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9211 -107.1308 -113.1403 0.7823 -5.8787 6.8280

JOB |

Energies

Energy Value Units
SCF Done: -825.177997434 Eh
Zero-point correction 0.313479 Eh
Thermal correction to Energy 0.331529 Eh
Thermal correction to Enthalpy 0.332473 Eh
Thermal correction to Gibbs Free Energy 0.266600 Eh
Sum of electronic and zero-point Energies -824.864518 Eh
Sum of electronic and thermal Energies -824.846469 Eh
Sum of electronic and thermal Enthalpies -824.845524 Eh
Sum of electronic and thermal Free Energies -824.911397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4395 -1.1077 -1.1542 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7818 -105.8013 -114.3052 0.0074 5.8928 -6.0114

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