GENERAL INFO

Title: 000279542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175349
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: -745.478725921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6725 -3.0745 -0.4302 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6537 -97.1704 -99.1187 -0.1637 -1.2461 -1.0683

JOB |

Energies

Energy Value Units
SCF Done: -745.478692328 Eh
Zero-point correction 0.233439 Eh
Thermal correction to Energy 0.248047 Eh
Thermal correction to Enthalpy 0.248991 Eh
Thermal correction to Gibbs Free Energy 0.190467 Eh
Sum of electronic and zero-point Energies -745.245253 Eh
Sum of electronic and thermal Energies -745.230646 Eh
Sum of electronic and thermal Enthalpies -745.229701 Eh
Sum of electronic and thermal Free Energies -745.288225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7110 -2.4648 1.8526 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7549 -96.8371 -99.9193 -0.5434 -0.3828 -0.0591

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