GENERAL INFO

Title: 000208746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 2
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: -745.503229573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5465 2.7472 -1.7974 4.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4246 -105.3086 -100.4461 7.2767 5.6720 -4.1973

JOB |

Energies

Energy Value Units
SCF Done: -745.503229271 Eh
Zero-point correction 0.235163 Eh
Thermal correction to Energy 0.250144 Eh
Thermal correction to Enthalpy 0.251088 Eh
Thermal correction to Gibbs Free Energy 0.191798 Eh
Sum of electronic and zero-point Energies -745.268067 Eh
Sum of electronic and thermal Energies -745.253085 Eh
Sum of electronic and thermal Enthalpies -745.252141 Eh
Sum of electronic and thermal Free Energies -745.311431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5923 -2.7418 -1.7389 4.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3327 -105.6761 -100.9700 5.4381 -5.2646 4.7866

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