GENERAL INFO

Title: 000255640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O3
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: -991.373367224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0335 4.9875 0.0012 5.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0671 -128.4775 -132.4699 -18.9136 -0.0043 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -991.373366799 Eh
Zero-point correction 0.296846 Eh
Thermal correction to Energy 0.316417 Eh
Thermal correction to Enthalpy 0.317362 Eh
Thermal correction to Gibbs Free Energy 0.246668 Eh
Sum of electronic and zero-point Energies -991.076521 Eh
Sum of electronic and thermal Energies -991.056949 Eh
Sum of electronic and thermal Enthalpies -991.056005 Eh
Sum of electronic and thermal Free Energies -991.126699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0154 4.9912 0.0013 5.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2433 -127.9686 -132.4699 -19.4557 -0.0046 -0.0024

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