GENERAL INFO

Title: 000170293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 1
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: -748.894597344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0690 4.5162 2.5223 5.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6074 -108.1964 -109.5329 -12.4239 -1.5437 -0.1763

JOB |

Energies

Energy Value Units
SCF Done: -748.894582649 Eh
Zero-point correction 0.286986 Eh
Thermal correction to Energy 0.303972 Eh
Thermal correction to Enthalpy 0.304917 Eh
Thermal correction to Gibbs Free Energy 0.241337 Eh
Sum of electronic and zero-point Energies -748.607596 Eh
Sum of electronic and thermal Energies -748.590610 Eh
Sum of electronic and thermal Enthalpies -748.589666 Eh
Sum of electronic and thermal Free Energies -748.653246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8918 -5.2401 -0.0427 5.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0326 -108.2237 -109.1700 13.4294 -3.7530 0.2203

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