GENERAL INFO

Title: 000259253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160363
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: -896.817594628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7156 3.7984 -0.0578 5.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3142 -102.2329 -119.1756 -0.7027 0.1270 -0.3217

JOB |

Energies

Energy Value Units
SCF Done: -896.817603763 Eh
Zero-point correction 0.252519 Eh
Thermal correction to Energy 0.269647 Eh
Thermal correction to Enthalpy 0.270591 Eh
Thermal correction to Gibbs Free Energy 0.205671 Eh
Sum of electronic and zero-point Energies -896.565085 Eh
Sum of electronic and thermal Energies -896.547957 Eh
Sum of electronic and thermal Enthalpies -896.547013 Eh
Sum of electronic and thermal Free Energies -896.611933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7723 3.7425 0.0011 5.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8494 -102.4478 -119.1814 0.0287 0.0412 -0.0128

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