GENERAL INFO

Title: 000243550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147618
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: -878.052755055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7909 -0.3052 0.2284 1.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3108 -102.9790 -105.7090 5.3828 -0.0525 -0.5065

JOB |

Energies

Energy Value Units
SCF Done: -878.052766853 Eh
Zero-point correction 0.280989 Eh
Thermal correction to Energy 0.300086 Eh
Thermal correction to Enthalpy 0.301030 Eh
Thermal correction to Gibbs Free Energy 0.231664 Eh
Sum of electronic and zero-point Energies -877.771778 Eh
Sum of electronic and thermal Energies -877.752681 Eh
Sum of electronic and thermal Enthalpies -877.751737 Eh
Sum of electronic and thermal Free Energies -877.821102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8233 0.0182 -0.1648 1.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0997 -105.0303 -105.7748 -6.8236 -0.3907 -0.1663

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