GENERAL INFO

Title: 000043931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 3
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: -857.543842000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4760 -0.2779 -0.0472 0.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9549 -108.3144 -109.2951 -6.3285 -0.2595 0.3432

JOB |

Energies

Energy Value Units
SCF Done: -857.543829631 Eh
Zero-point correction 0.223770 Eh
Thermal correction to Energy 0.239047 Eh
Thermal correction to Enthalpy 0.239992 Eh
Thermal correction to Gibbs Free Energy 0.178345 Eh
Sum of electronic and zero-point Energies -857.320059 Eh
Sum of electronic and thermal Energies -857.304782 Eh
Sum of electronic and thermal Enthalpies -857.303838 Eh
Sum of electronic and thermal Free Energies -857.365485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4711 0.2886 -0.0296 0.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3442 -107.9800 -109.3087 -6.8800 -0.5105 -0.1717

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