GENERAL INFO

Title: 000289216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183567
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: -802.913348433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9744 2.8099 -2.3321 3.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4127 -125.2418 -106.4815 12.1923 -10.7254 -2.8700

JOB |

Energies

Energy Value Units
SCF Done: -802.913359505 Eh
Zero-point correction 0.279197 Eh
Thermal correction to Energy 0.296938 Eh
Thermal correction to Enthalpy 0.297882 Eh
Thermal correction to Gibbs Free Energy 0.232794 Eh
Sum of electronic and zero-point Energies -802.634163 Eh
Sum of electronic and thermal Energies -802.616422 Eh
Sum of electronic and thermal Enthalpies -802.615478 Eh
Sum of electronic and thermal Free Energies -802.680566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2634 -2.2083 2.7947 3.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0431 -126.7353 -108.1309 -7.8764 11.9273 2.7148

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