GENERAL INFO

Title: 000266832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165601
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: -745.444124518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2764 -4.7477 0.0748 4.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0478 -110.5210 -94.6028 5.6669 -0.5442 0.1315

JOB |

Energies

Energy Value Units
SCF Done: -745.444116578 Eh
Zero-point correction 0.232558 Eh
Thermal correction to Energy 0.246610 Eh
Thermal correction to Enthalpy 0.247554 Eh
Thermal correction to Gibbs Free Energy 0.190453 Eh
Sum of electronic and zero-point Energies -745.211559 Eh
Sum of electronic and thermal Energies -745.197507 Eh
Sum of electronic and thermal Enthalpies -745.196563 Eh
Sum of electronic and thermal Free Energies -745.253663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1529 -4.7790 0.0738 4.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4402 -109.6401 -94.6004 6.4398 -0.5747 0.0871

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