GENERAL INFO

Title: 000289223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183558
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: -841.044363744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5293 -0.5158 -0.0565 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2844 -114.3283 -119.4923 15.5125 0.7267 0.0656

JOB |

Energies

Energy Value Units
SCF Done: -841.044375220 Eh
Zero-point correction 0.289032 Eh
Thermal correction to Energy 0.305304 Eh
Thermal correction to Enthalpy 0.306248 Eh
Thermal correction to Gibbs Free Energy 0.245160 Eh
Sum of electronic and zero-point Energies -840.755343 Eh
Sum of electronic and thermal Energies -840.739071 Eh
Sum of electronic and thermal Enthalpies -840.738127 Eh
Sum of electronic and thermal Free Energies -840.799216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5187 -0.5664 -0.0409 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7880 -114.9603 -119.4910 15.2904 0.4618 -0.0023

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