GENERAL INFO

Title: 000140406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 O 1
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: -799.361308269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2832 -0.7013 -0.0002 0.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8209 -105.7261 -114.7691 4.1527 -0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -799.361305577 Eh
Zero-point correction 0.217262 Eh
Thermal correction to Energy 0.230203 Eh
Thermal correction to Enthalpy 0.231147 Eh
Thermal correction to Gibbs Free Energy 0.177870 Eh
Sum of electronic and zero-point Energies -799.144043 Eh
Sum of electronic and thermal Energies -799.131103 Eh
Sum of electronic and thermal Enthalpies -799.130159 Eh
Sum of electronic and thermal Free Energies -799.183436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2815 0.7020 0.0002 0.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8387 -105.6440 -114.7690 -4.2346 0.0002 -0.0009

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