GENERAL INFO

Title: 000239512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153901
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: -745.478976091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0733 3.2903 0.5561 3.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0066 -107.2638 -94.2665 3.7609 6.1193 -0.9013

JOB |

Energies

Energy Value Units
SCF Done: -745.478897376 Eh
Zero-point correction 0.235092 Eh
Thermal correction to Energy 0.250022 Eh
Thermal correction to Enthalpy 0.250966 Eh
Thermal correction to Gibbs Free Energy 0.190658 Eh
Sum of electronic and zero-point Energies -745.243806 Eh
Sum of electronic and thermal Energies -745.228875 Eh
Sum of electronic and thermal Enthalpies -745.227931 Eh
Sum of electronic and thermal Free Energies -745.288239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3600 -3.5694 0.9192 3.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6229 -106.7498 -94.9706 -0.5335 -5.4429 2.6676

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