GENERAL INFO

Title: 000235587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.022069965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -5.5913 0.0015 5.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3543 -99.6915 -121.2389 -0.0080 -8.8081 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -878.022068882 Eh
Zero-point correction 0.281473 Eh
Thermal correction to Energy 0.300608 Eh
Thermal correction to Enthalpy 0.301552 Eh
Thermal correction to Gibbs Free Energy 0.233079 Eh
Sum of electronic and zero-point Energies -877.740596 Eh
Sum of electronic and thermal Energies -877.721461 Eh
Sum of electronic and thermal Enthalpies -877.720517 Eh
Sum of electronic and thermal Free Energies -877.788990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 5.5913 -0.0011 5.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4344 -99.0440 -121.1588 0.0065 8.7663 0.0020

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