GENERAL INFO

Title: 000125456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76773
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: -745.541582779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4329 -0.8759 -0.1142 3.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8483 -84.3674 -102.2268 17.0169 -1.3871 -1.5787

JOB |

Energies

Energy Value Units
SCF Done: -745.541542108 Eh
Zero-point correction 0.235517 Eh
Thermal correction to Energy 0.250409 Eh
Thermal correction to Enthalpy 0.251353 Eh
Thermal correction to Gibbs Free Energy 0.194417 Eh
Sum of electronic and zero-point Energies -745.306025 Eh
Sum of electronic and thermal Energies -745.291133 Eh
Sum of electronic and thermal Enthalpies -745.290189 Eh
Sum of electronic and thermal Free Energies -745.347125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2629 -1.3858 0.0080 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5585 -90.0258 -102.3868 -19.2201 -0.0916 -0.0142

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