GENERAL INFO

Title: 000034560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 1
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: -725.602422071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3689 1.2474 0.0713 1.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2424 -87.1512 -105.0757 9.8216 1.0676 0.8331

JOB |

Energies

Energy Value Units
SCF Done: -725.602420965 Eh
Zero-point correction 0.245285 Eh
Thermal correction to Energy 0.260842 Eh
Thermal correction to Enthalpy 0.261786 Eh
Thermal correction to Gibbs Free Energy 0.201091 Eh
Sum of electronic and zero-point Energies -725.357136 Eh
Sum of electronic and thermal Energies -725.341579 Eh
Sum of electronic and thermal Enthalpies -725.340635 Eh
Sum of electronic and thermal Free Energies -725.401330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3494 -1.2705 0.0036 1.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8109 -86.8252 -105.1288 -9.9120 0.0111 0.0009

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