GENERAL INFO

Title: 000233412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.566213691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0926 1.5728 -1.0613 1.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3168 -97.6877 -117.1167 5.7973 -6.2037 4.8892

JOB |

Energies

Energy Value Units
SCF Done: -857.566319089 Eh
Zero-point correction 0.224532 Eh
Thermal correction to Energy 0.239680 Eh
Thermal correction to Enthalpy 0.240624 Eh
Thermal correction to Gibbs Free Energy 0.181602 Eh
Sum of electronic and zero-point Energies -857.341787 Eh
Sum of electronic and thermal Energies -857.326639 Eh
Sum of electronic and thermal Enthalpies -857.325695 Eh
Sum of electronic and thermal Free Energies -857.384717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1994 1.8219 0.5003 1.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1743 -101.6333 -112.2580 -7.7333 -4.4732 -9.6630

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