GENERAL INFO

Title: 000096891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63914
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: -745.548033288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6887 0.9036 -0.9350 2.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7553 -95.2567 -102.8590 -4.4059 -1.6149 -5.2075

JOB |

Energies

Energy Value Units
SCF Done: -745.548005713 Eh
Zero-point correction 0.237577 Eh
Thermal correction to Energy 0.251263 Eh
Thermal correction to Enthalpy 0.252207 Eh
Thermal correction to Gibbs Free Energy 0.196930 Eh
Sum of electronic and zero-point Energies -745.310429 Eh
Sum of electronic and thermal Energies -745.296743 Eh
Sum of electronic and thermal Enthalpies -745.295799 Eh
Sum of electronic and thermal Free Energies -745.351075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7061 0.9478 0.8559 2.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2452 -94.9962 -103.0734 4.4197 -2.4851 4.7358

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