GENERAL INFO

Title: 000187984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118168
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: -802.051251262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0166 -0.0511 -0.2164 3.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9783 -116.1763 -105.9829 -0.3913 0.9924 5.9837

JOB |

Energies

Energy Value Units
SCF Done: -802.051244123 Eh
Zero-point correction 0.276486 Eh
Thermal correction to Energy 0.291434 Eh
Thermal correction to Enthalpy 0.292378 Eh
Thermal correction to Gibbs Free Energy 0.233846 Eh
Sum of electronic and zero-point Energies -801.774758 Eh
Sum of electronic and thermal Energies -801.759811 Eh
Sum of electronic and thermal Enthalpies -801.758866 Eh
Sum of electronic and thermal Free Energies -801.817398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0167 0.0549 0.2136 3.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4208 -115.9535 -106.2135 0.3433 -1.0889 6.1643

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