GENERAL INFO

Title: 000125519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65957
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: -857.542531372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1195 3.1978 0.2640 6.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4377 -110.6802 -116.3063 1.5185 -0.2137 0.0975

JOB |

Energies

Energy Value Units
SCF Done: -857.542524344 Eh
Zero-point correction 0.223885 Eh
Thermal correction to Energy 0.239398 Eh
Thermal correction to Enthalpy 0.240342 Eh
Thermal correction to Gibbs Free Energy 0.180617 Eh
Sum of electronic and zero-point Energies -857.318640 Eh
Sum of electronic and thermal Energies -857.303126 Eh
Sum of electronic and thermal Enthalpies -857.302182 Eh
Sum of electronic and thermal Free Energies -857.361907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1416 -3.1665 0.0081 6.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5285 -110.6835 -116.2808 1.1765 -0.0097 0.3414

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