GENERAL INFO

Title: 000013295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10125
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: -857.511036983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9245 3.6378 -0.0070 4.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2169 -135.4214 -103.0592 9.2552 -0.0027 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -857.511035547 Eh
Zero-point correction 0.222701 Eh
Thermal correction to Energy 0.237392 Eh
Thermal correction to Enthalpy 0.238336 Eh
Thermal correction to Gibbs Free Energy 0.180557 Eh
Sum of electronic and zero-point Energies -857.288335 Eh
Sum of electronic and thermal Energies -857.273643 Eh
Sum of electronic and thermal Enthalpies -857.272699 Eh
Sum of electronic and thermal Free Energies -857.330478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8896 -3.6656 -0.0051 4.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0136 -135.1008 -103.0593 9.2739 -0.0030 -0.0002

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