GENERAL INFO

Title: 000234092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2
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: -916.216203748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.3001 2.6117 2.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4577 -132.7494 -114.8541 0.0000 0.0021 -8.9151

JOB |

Energies

Energy Value Units
SCF Done: -916.216168357 Eh
Zero-point correction 0.292910 Eh
Thermal correction to Energy 0.310038 Eh
Thermal correction to Enthalpy 0.310982 Eh
Thermal correction to Gibbs Free Energy 0.246010 Eh
Sum of electronic and zero-point Energies -915.923258 Eh
Sum of electronic and thermal Energies -915.906130 Eh
Sum of electronic and thermal Enthalpies -915.905186 Eh
Sum of electronic and thermal Free Energies -915.970158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0117 -2.6288 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4612 -130.5929 -116.9262 0.0009 -0.0020 -10.6014

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