GENERAL INFO

Title: 000155959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -747.654463738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9324 -1.0501 0.2097 2.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6601 -92.2402 -110.1151 -5.0516 -2.4326 0.2359

JOB |

Energies

Energy Value Units
SCF Done: -747.654470715 Eh
Zero-point correction 0.267246 Eh
Thermal correction to Energy 0.281888 Eh
Thermal correction to Enthalpy 0.282832 Eh
Thermal correction to Gibbs Free Energy 0.224296 Eh
Sum of electronic and zero-point Energies -747.387225 Eh
Sum of electronic and thermal Energies -747.372582 Eh
Sum of electronic and thermal Enthalpies -747.371638 Eh
Sum of electronic and thermal Free Energies -747.430175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9396 1.0358 0.2139 2.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6072 -92.4210 -110.1477 -4.9981 2.4296 -0.3608

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