GENERAL INFO

Title: 000041031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27677
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: -725.677052431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4806 -3.0047 0.2500 4.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5016 -95.0686 -103.5776 4.1258 1.0766 2.1463

JOB |

Energies

Energy Value Units
SCF Done: -725.677054428 Eh
Zero-point correction 0.247315 Eh
Thermal correction to Energy 0.262662 Eh
Thermal correction to Enthalpy 0.263606 Eh
Thermal correction to Gibbs Free Energy 0.203644 Eh
Sum of electronic and zero-point Energies -725.429739 Eh
Sum of electronic and thermal Energies -725.414392 Eh
Sum of electronic and thermal Enthalpies -725.413448 Eh
Sum of electronic and thermal Free Energies -725.473411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4785 3.0023 0.3029 4.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2584 -95.0660 -103.6540 3.7753 -1.0773 -2.0397

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