GENERAL INFO

Title: 000252925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158737
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: -745.470637375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1847 -0.8926 -2.8103 3.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3556 -97.2366 -96.3090 0.8579 0.9568 4.3554

JOB |

Energies

Energy Value Units
SCF Done: -745.470638573 Eh
Zero-point correction 0.235119 Eh
Thermal correction to Energy 0.250052 Eh
Thermal correction to Enthalpy 0.250997 Eh
Thermal correction to Gibbs Free Energy 0.190218 Eh
Sum of electronic and zero-point Energies -745.235519 Eh
Sum of electronic and thermal Energies -745.220586 Eh
Sum of electronic and thermal Enthalpies -745.219642 Eh
Sum of electronic and thermal Free Energies -745.280420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0724 -2.6652 1.4385 3.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3362 -92.0214 -101.4368 -2.4965 -0.6097 -0.5569

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