GENERAL INFO

Title: 000051367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -800.780741545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8598 2.9686 0.2728 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3107 -97.7791 -108.9213 24.7392 8.4737 -4.5529

JOB |

Energies

Energy Value Units
SCF Done: -800.780744606 Eh
Zero-point correction 0.250917 Eh
Thermal correction to Energy 0.266787 Eh
Thermal correction to Enthalpy 0.267731 Eh
Thermal correction to Gibbs Free Energy 0.206533 Eh
Sum of electronic and zero-point Energies -800.529827 Eh
Sum of electronic and thermal Energies -800.513958 Eh
Sum of electronic and thermal Enthalpies -800.513013 Eh
Sum of electronic and thermal Free Energies -800.574212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8352 -2.9704 0.3244 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8201 -97.9042 -109.1473 24.3796 -8.6436 4.5162

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