GENERAL INFO

Title: 000279623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175279
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: -840.999200639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1240 -0.7269 -0.2320 3.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0793 -100.9169 -113.5642 0.3115 5.1109 12.6789

JOB |

Energies

Energy Value Units
SCF Done: -840.999225141 Eh
Zero-point correction 0.288128 Eh
Thermal correction to Energy 0.305013 Eh
Thermal correction to Enthalpy 0.305957 Eh
Thermal correction to Gibbs Free Energy 0.241299 Eh
Sum of electronic and zero-point Energies -840.711097 Eh
Sum of electronic and thermal Energies -840.694212 Eh
Sum of electronic and thermal Enthalpies -840.693268 Eh
Sum of electronic and thermal Free Energies -840.757927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0652 -0.9384 -0.2531 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6065 -93.5917 -121.2204 -5.4817 4.1547 0.9788

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