GENERAL INFO

Title: 000158929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 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: -797.247308292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3783 -4.2528 -0.0006 4.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9281 -98.3061 -106.5462 12.7248 0.0015 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -797.247309990 Eh
Zero-point correction 0.187118 Eh
Thermal correction to Energy 0.199648 Eh
Thermal correction to Enthalpy 0.200592 Eh
Thermal correction to Gibbs Free Energy 0.148629 Eh
Sum of electronic and zero-point Energies -797.060192 Eh
Sum of electronic and thermal Energies -797.047662 Eh
Sum of electronic and thermal Enthalpies -797.046718 Eh
Sum of electronic and thermal Free Energies -797.098681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4768 -4.2197 0.0006 4.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5138 -98.8267 -106.5464 -12.5062 0.0018 -0.0025

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