GENERAL INFO

Title: 000285487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.818878458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0358 0.3879 0.0763 0.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9393 -99.5560 -110.9384 -12.8413 -4.9092 -12.4453

JOB |

Energies

Energy Value Units
SCF Done: -800.818858373 Eh
Zero-point correction 0.252439 Eh
Thermal correction to Energy 0.267809 Eh
Thermal correction to Enthalpy 0.268753 Eh
Thermal correction to Gibbs Free Energy 0.209538 Eh
Sum of electronic and zero-point Energies -800.566420 Eh
Sum of electronic and thermal Energies -800.551049 Eh
Sum of electronic and thermal Enthalpies -800.550105 Eh
Sum of electronic and thermal Free Energies -800.609320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0245 0.3949 -0.0364 0.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9508 -102.9479 -108.5662 12.0456 -2.0000 14.3264

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