GENERAL INFO

Title: 000137954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -723.214815717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0280 -1.6227 -0.4932 1.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5044 -100.0725 -100.4855 1.4341 0.7539 3.0473

JOB |

Energies

Energy Value Units
SCF Done: -723.214804474 Eh
Zero-point correction 0.201498 Eh
Thermal correction to Energy 0.215462 Eh
Thermal correction to Enthalpy 0.216406 Eh
Thermal correction to Gibbs Free Energy 0.158725 Eh
Sum of electronic and zero-point Energies -723.013307 Eh
Sum of electronic and thermal Energies -722.999343 Eh
Sum of electronic and thermal Enthalpies -722.998398 Eh
Sum of electronic and thermal Free Energies -723.056079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9835 1.6111 0.6080 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4167 -100.5801 -99.9873 -0.7551 -0.6903 3.1379

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