GENERAL INFO

Title: 000223035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO3
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: -896.786864951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2753 4.7903 -0.2903 4.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7173 -113.9810 -114.4182 1.7746 -0.6793 -4.0485

JOB |

Energies

Energy Value Units
SCF Done: -896.786893429 Eh
Zero-point correction 0.251086 Eh
Thermal correction to Energy 0.268280 Eh
Thermal correction to Enthalpy 0.269225 Eh
Thermal correction to Gibbs Free Energy 0.203883 Eh
Sum of electronic and zero-point Energies -896.535808 Eh
Sum of electronic and thermal Energies -896.518613 Eh
Sum of electronic and thermal Enthalpies -896.517669 Eh
Sum of electronic and thermal Free Energies -896.583010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2789 -4.3975 1.9198 4.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7376 -109.5173 -118.1127 2.2399 0.5360 2.4838

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