GENERAL INFO

Title: 000220407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2
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: -745.530589841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7813 -4.4638 -2.4665 5.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7821 -95.2933 -100.2030 -2.1984 -2.7966 6.5623

JOB |

Energies

Energy Value Units
SCF Done: -745.530615192 Eh
Zero-point correction 0.236606 Eh
Thermal correction to Energy 0.251327 Eh
Thermal correction to Enthalpy 0.252271 Eh
Thermal correction to Gibbs Free Energy 0.193569 Eh
Sum of electronic and zero-point Energies -745.294009 Eh
Sum of electronic and thermal Energies -745.279289 Eh
Sum of electronic and thermal Enthalpies -745.278344 Eh
Sum of electronic and thermal Free Energies -745.337047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 5.0544 0.2641 5.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3878 -90.5258 -104.8592 -2.9804 0.8000 -1.6065

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