GENERAL INFO

Title: 000216436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O
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: -802.947965248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1482 0.1009 0.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4683 -101.0762 -117.6399 -0.0038 0.0159 -4.7053

JOB |

Energies

Energy Value Units
SCF Done: -802.947965889 Eh
Zero-point correction 0.283114 Eh
Thermal correction to Energy 0.299389 Eh
Thermal correction to Enthalpy 0.300333 Eh
Thermal correction to Gibbs Free Energy 0.237456 Eh
Sum of electronic and zero-point Energies -802.664852 Eh
Sum of electronic and thermal Energies -802.648577 Eh
Sum of electronic and thermal Enthalpies -802.647633 Eh
Sum of electronic and thermal Free Energies -802.710510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.1362 0.1174 0.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4693 -100.2415 -118.4997 -0.0004 -0.0025 -2.7625

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