GENERAL INFO

Title: 000017719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -801.995195602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0065 -4.9324 4.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6109 -111.7660 -111.5398 -19.7824 -0.0267 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -801.995223223 Eh
Zero-point correction 0.269801 Eh
Thermal correction to Energy 0.288564 Eh
Thermal correction to Enthalpy 0.289508 Eh
Thermal correction to Gibbs Free Energy 0.220519 Eh
Sum of electronic and zero-point Energies -801.725423 Eh
Sum of electronic and thermal Energies -801.706660 Eh
Sum of electronic and thermal Enthalpies -801.705715 Eh
Sum of electronic and thermal Free Energies -801.774704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 4.9324 -0.0036 4.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4883 -108.8883 -117.8903 -0.0130 -17.7804 0.0022

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