GENERAL INFO

Title: 000233244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138884
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: -896.816484674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7822 -4.1329 0.5346 5.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5271 -94.1192 -120.2735 7.2222 3.6653 2.4334

JOB |

Energies

Energy Value Units
SCF Done: -896.816491842 Eh
Zero-point correction 0.252960 Eh
Thermal correction to Energy 0.269675 Eh
Thermal correction to Enthalpy 0.270619 Eh
Thermal correction to Gibbs Free Energy 0.206055 Eh
Sum of electronic and zero-point Energies -896.563532 Eh
Sum of electronic and thermal Energies -896.546817 Eh
Sum of electronic and thermal Enthalpies -896.545872 Eh
Sum of electronic and thermal Free Energies -896.610437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0166 3.9238 0.7792 5.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0605 -94.0209 -120.1443 8.7258 -3.2407 0.0885

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