GENERAL INFO

Title: 000025762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 O 2
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: -819.193434173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1548 -1.4205 -0.0019 7.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0402 -92.0359 -113.0043 6.0472 0.0107 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -819.193435811 Eh
Zero-point correction 0.204802 Eh
Thermal correction to Energy 0.217960 Eh
Thermal correction to Enthalpy 0.218904 Eh
Thermal correction to Gibbs Free Energy 0.164696 Eh
Sum of electronic and zero-point Energies -818.988634 Eh
Sum of electronic and thermal Energies -818.975476 Eh
Sum of electronic and thermal Enthalpies -818.974532 Eh
Sum of electronic and thermal Free Energies -819.028739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1575 -1.4068 0.0019 7.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6458 -91.9891 -113.0044 -5.7823 0.0107 0.0017

Report data Creative Commons License
This HTML file Creative Commons License