GENERAL INFO

Title: 000207720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 1
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: -802.942075373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4235 -1.0334 -0.1785 1.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5653 -103.6216 -111.4960 3.3236 4.6817 -3.9728

JOB |

Energies

Energy Value Units
SCF Done: -802.942098345 Eh
Zero-point correction 0.283534 Eh
Thermal correction to Energy 0.299557 Eh
Thermal correction to Enthalpy 0.300501 Eh
Thermal correction to Gibbs Free Energy 0.237234 Eh
Sum of electronic and zero-point Energies -802.658564 Eh
Sum of electronic and thermal Energies -802.642542 Eh
Sum of electronic and thermal Enthalpies -802.641597 Eh
Sum of electronic and thermal Free Energies -802.704865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4392 1.0107 -0.2560 1.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1621 -102.9702 -112.4021 2.8954 -4.7031 3.2933

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