GENERAL INFO

Title: 000176410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -745.535191325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 -1.0353 1.8821 2.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8119 -96.2291 -99.4486 -3.3113 -3.4293 2.1941

JOB |

Energies

Energy Value Units
SCF Done: -745.535175502 Eh
Zero-point correction 0.236575 Eh
Thermal correction to Energy 0.251285 Eh
Thermal correction to Enthalpy 0.252229 Eh
Thermal correction to Gibbs Free Energy 0.190891 Eh
Sum of electronic and zero-point Energies -745.298600 Eh
Sum of electronic and thermal Energies -745.283890 Eh
Sum of electronic and thermal Enthalpies -745.282946 Eh
Sum of electronic and thermal Free Energies -745.344285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6336 1.4001 -1.6126 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4386 -97.1674 -98.7306 2.2696 3.5327 2.3745

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