GENERAL INFO

Title: 000267983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164756
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: -745.537422892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1212 -1.0836 1.4220 2.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4220 -79.9116 -103.0427 8.3419 2.3812 -0.6084

JOB |

Energies

Energy Value Units
SCF Done: -745.537435019 Eh
Zero-point correction 0.235718 Eh
Thermal correction to Energy 0.250915 Eh
Thermal correction to Enthalpy 0.251860 Eh
Thermal correction to Gibbs Free Energy 0.191160 Eh
Sum of electronic and zero-point Energies -745.301717 Eh
Sum of electronic and thermal Energies -745.286520 Eh
Sum of electronic and thermal Enthalpies -745.285575 Eh
Sum of electronic and thermal Free Energies -745.346275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 -2.3334 -1.4047 2.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6723 -80.3385 -102.5462 8.1952 2.7574 -0.5789

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