GENERAL INFO

Title: 000254501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157269
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: -745.414607356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2805 -1.5281 0.7253 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2715 -103.0775 -94.2581 -7.7643 -9.8903 1.0933

JOB |

Energies

Energy Value Units
SCF Done: -745.414649182 Eh
Zero-point correction 0.233543 Eh
Thermal correction to Energy 0.248353 Eh
Thermal correction to Enthalpy 0.249297 Eh
Thermal correction to Gibbs Free Energy 0.189628 Eh
Sum of electronic and zero-point Energies -745.181106 Eh
Sum of electronic and thermal Energies -745.166296 Eh
Sum of electronic and thermal Enthalpies -745.165352 Eh
Sum of electronic and thermal Free Energies -745.225021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3162 1.3534 0.9677 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5884 -96.5091 -99.3159 -5.1372 12.5135 -4.2833

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