GENERAL INFO

Title: 000174518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -856.343518779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3429 1.4955 0.0080 2.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9688 -97.5996 -110.7554 -21.7201 -0.0465 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -856.343523413 Eh
Zero-point correction 0.201424 Eh
Thermal correction to Energy 0.214923 Eh
Thermal correction to Enthalpy 0.215867 Eh
Thermal correction to Gibbs Free Energy 0.161255 Eh
Sum of electronic and zero-point Energies -856.142100 Eh
Sum of electronic and thermal Energies -856.128600 Eh
Sum of electronic and thermal Enthalpies -856.127656 Eh
Sum of electronic and thermal Free Energies -856.182268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3505 -1.4835 -0.0081 2.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9580 -97.2451 -110.7555 21.3395 0.0460 -0.0133

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