GENERAL INFO

Title: 000022849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16437
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: -856.368480259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1278 2.9265 0.0003 4.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4543 -108.9112 -111.2722 6.7517 0.0040 0.0721

JOB |

Energies

Energy Value Units
SCF Done: -856.368477338 Eh
Zero-point correction 0.202359 Eh
Thermal correction to Energy 0.216859 Eh
Thermal correction to Enthalpy 0.217803 Eh
Thermal correction to Gibbs Free Energy 0.160774 Eh
Sum of electronic and zero-point Energies -856.166118 Eh
Sum of electronic and thermal Energies -856.151618 Eh
Sum of electronic and thermal Enthalpies -856.150674 Eh
Sum of electronic and thermal Free Energies -856.207704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1034 -2.9524 0.0064 4.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9823 -109.2387 -111.2727 -6.6811 0.0139 0.0401

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