GENERAL INFO

Title: 000160334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -970.452738166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7638 -0.3495 -0.0011 8.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2622 -108.4414 -129.2458 0.5071 0.0070 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -970.452749429 Eh
Zero-point correction 0.221112 Eh
Thermal correction to Energy 0.236028 Eh
Thermal correction to Enthalpy 0.236972 Eh
Thermal correction to Gibbs Free Energy 0.179046 Eh
Sum of electronic and zero-point Energies -970.231637 Eh
Sum of electronic and thermal Energies -970.216722 Eh
Sum of electronic and thermal Enthalpies -970.215778 Eh
Sum of electronic and thermal Free Energies -970.273703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7607 -0.4205 0.0011 8.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2852 -108.4598 -129.2459 -0.9022 0.0072 -0.0002

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