GENERAL INFO

Title: 000276817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3
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: -895.572753095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6002 -9.7118 -1.2669 10.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0365 -126.6655 -114.5579 13.3138 -10.0274 5.0644

JOB |

Energies

Energy Value Units
SCF Done: -895.572752091 Eh
Zero-point correction 0.229164 Eh
Thermal correction to Energy 0.245314 Eh
Thermal correction to Enthalpy 0.246258 Eh
Thermal correction to Gibbs Free Energy 0.184250 Eh
Sum of electronic and zero-point Energies -895.343588 Eh
Sum of electronic and thermal Energies -895.327438 Eh
Sum of electronic and thermal Enthalpies -895.326494 Eh
Sum of electronic and thermal Free Energies -895.388502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5391 -9.7981 -0.6982 10.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4653 -125.9767 -115.2034 13.1526 -10.6980 5.8678

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