GENERAL INFO

Title: 000274503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169812
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: -745.552206669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6323 -0.0702 1.9134 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3722 -88.9908 -105.4699 -1.8454 6.0652 0.3595

JOB |

Energies

Energy Value Units
SCF Done: -745.552207524 Eh
Zero-point correction 0.237525 Eh
Thermal correction to Energy 0.251980 Eh
Thermal correction to Enthalpy 0.252924 Eh
Thermal correction to Gibbs Free Energy 0.194184 Eh
Sum of electronic and zero-point Energies -745.314682 Eh
Sum of electronic and thermal Energies -745.300227 Eh
Sum of electronic and thermal Enthalpies -745.299283 Eh
Sum of electronic and thermal Free Energies -745.358023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6148 0.1644 -1.9134 2.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9307 -89.1680 -105.5626 1.9379 -5.4769 1.1657

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