GENERAL INFO

Title: 000256777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162310
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: -857.563012956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4568 1.6974 -1.0774 3.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6423 -115.3562 -107.9670 1.6406 -1.4256 -2.2419

JOB |

Energies

Energy Value Units
SCF Done: -857.562984983 Eh
Zero-point correction 0.225077 Eh
Thermal correction to Energy 0.239823 Eh
Thermal correction to Enthalpy 0.240767 Eh
Thermal correction to Gibbs Free Energy 0.181580 Eh
Sum of electronic and zero-point Energies -857.337908 Eh
Sum of electronic and thermal Energies -857.323162 Eh
Sum of electronic and thermal Enthalpies -857.322218 Eh
Sum of electronic and thermal Free Energies -857.381405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4615 -1.6401 -1.1532 3.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5621 -115.5238 -107.7566 1.5064 1.5788 1.9398

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