GENERAL INFO

Title: 000214400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O
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: -840.993801889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0705 -2.0707 -0.4912 2.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7934 -109.5585 -118.7146 -3.3417 -4.0434 -7.4482

JOB |

Energies

Energy Value Units
SCF Done: -840.993833406 Eh
Zero-point correction 0.287312 Eh
Thermal correction to Energy 0.304786 Eh
Thermal correction to Enthalpy 0.305730 Eh
Thermal correction to Gibbs Free Energy 0.239793 Eh
Sum of electronic and zero-point Energies -840.706522 Eh
Sum of electronic and thermal Energies -840.689048 Eh
Sum of electronic and thermal Enthalpies -840.688104 Eh
Sum of electronic and thermal Free Energies -840.754040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3911 1.9170 -0.8405 2.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0694 -107.6182 -121.3765 -0.2855 2.2529 5.8740

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