GENERAL INFO

Title: 000267737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -801.961025738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 0.7974 -0.6255 1.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3344 -95.2385 -117.1269 -2.5315 0.4357 -2.4228

JOB |

Energies

Energy Value Units
SCF Done: -801.960996103 Eh
Zero-point correction 0.274865 Eh
Thermal correction to Energy 0.291068 Eh
Thermal correction to Enthalpy 0.292013 Eh
Thermal correction to Gibbs Free Energy 0.228939 Eh
Sum of electronic and zero-point Energies -801.686131 Eh
Sum of electronic and thermal Energies -801.669928 Eh
Sum of electronic and thermal Enthalpies -801.668984 Eh
Sum of electronic and thermal Free Energies -801.732057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5439 -0.7302 -0.7069 1.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2684 -96.0226 -116.2685 -2.3364 -0.8316 4.8036

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