GENERAL INFO

Title: 000149903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -878.148168097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1825 0.0065 0.0943 4.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9392 -117.6063 -121.8340 -0.0550 -6.1737 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -878.148156406 Eh
Zero-point correction 0.287366 Eh
Thermal correction to Energy 0.304684 Eh
Thermal correction to Enthalpy 0.305628 Eh
Thermal correction to Gibbs Free Energy 0.241539 Eh
Sum of electronic and zero-point Energies -877.860790 Eh
Sum of electronic and thermal Energies -877.843473 Eh
Sum of electronic and thermal Enthalpies -877.842528 Eh
Sum of electronic and thermal Free Energies -877.906618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1833 0.0004 0.0305 4.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0658 -117.6064 -122.0141 0.0087 5.9299 0.0018

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