GENERAL INFO

Title: 000097623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62575
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: -856.359385684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9088 -3.3798 -3.1089 4.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9206 -119.6153 -109.0426 -2.6436 -2.1754 1.0194

JOB |

Energies

Energy Value Units
SCF Done: -856.359355759 Eh
Zero-point correction 0.201116 Eh
Thermal correction to Energy 0.215843 Eh
Thermal correction to Enthalpy 0.216787 Eh
Thermal correction to Gibbs Free Energy 0.157928 Eh
Sum of electronic and zero-point Energies -856.158240 Eh
Sum of electronic and thermal Energies -856.143513 Eh
Sum of electronic and thermal Enthalpies -856.142569 Eh
Sum of electronic and thermal Free Energies -856.201427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2190 -4.0682 1.8056 4.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6367 -118.5395 -110.0680 0.9945 0.5278 -4.3659

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