GENERAL INFO

Title: 000254627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157161
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: -745.522061461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6146 -7.1984 -0.3930 8.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0236 -99.8824 -100.0961 -3.1319 0.0708 0.3787

JOB |

Energies

Energy Value Units
SCF Done: -745.522062386 Eh
Zero-point correction 0.236856 Eh
Thermal correction to Energy 0.250920 Eh
Thermal correction to Enthalpy 0.251865 Eh
Thermal correction to Gibbs Free Energy 0.195857 Eh
Sum of electronic and zero-point Energies -745.285206 Eh
Sum of electronic and thermal Energies -745.271142 Eh
Sum of electronic and thermal Enthalpies -745.270198 Eh
Sum of electronic and thermal Free Energies -745.326205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6099 7.2016 -0.3762 8.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2686 -100.9036 -100.0949 -3.6266 -0.0247 -0.3829

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