GENERAL INFO

Title: 000206388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.646112124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6542 -0.0003 -0.0218 7.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8181 -117.7096 -113.9662 0.0051 -1.3751 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -821.646108552 Eh
Zero-point correction 0.248503 Eh
Thermal correction to Energy 0.264192 Eh
Thermal correction to Enthalpy 0.265136 Eh
Thermal correction to Gibbs Free Energy 0.204586 Eh
Sum of electronic and zero-point Energies -821.397606 Eh
Sum of electronic and thermal Energies -821.381917 Eh
Sum of electronic and thermal Enthalpies -821.380972 Eh
Sum of electronic and thermal Free Energies -821.441523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6542 -0.0002 -0.0344 7.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1786 -117.7097 -113.9417 0.0002 1.9244 0.0005

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