GENERAL INFO

Title: 000296051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186530
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: -745.536789961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0316 3.8400 -0.8424 6.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3991 -99.7923 -97.4344 -19.0664 5.9019 1.3789

JOB |

Energies

Energy Value Units
SCF Done: -745.536743663 Eh
Zero-point correction 0.236845 Eh
Thermal correction to Energy 0.250530 Eh
Thermal correction to Enthalpy 0.251475 Eh
Thermal correction to Gibbs Free Energy 0.195163 Eh
Sum of electronic and zero-point Energies -745.299898 Eh
Sum of electronic and thermal Energies -745.286213 Eh
Sum of electronic and thermal Enthalpies -745.285269 Eh
Sum of electronic and thermal Free Energies -745.341581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9342 -4.0486 0.1887 6.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1891 -100.4157 -97.1109 18.4205 -1.7830 1.8275

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