GENERAL INFO

Title: 000008593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -820.463759644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7527 0.7228 -0.1695 1.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6723 -92.6493 -113.4640 -6.1990 1.2165 -6.1911

JOB |

Energies

Energy Value Units
SCF Done: -820.463761553 Eh
Zero-point correction 0.225929 Eh
Thermal correction to Energy 0.240597 Eh
Thermal correction to Enthalpy 0.241541 Eh
Thermal correction to Gibbs Free Energy 0.182224 Eh
Sum of electronic and zero-point Energies -820.237833 Eh
Sum of electronic and thermal Energies -820.223165 Eh
Sum of electronic and thermal Enthalpies -820.222220 Eh
Sum of electronic and thermal Free Energies -820.281537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7557 0.7395 -0.0076 1.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5228 -91.0638 -115.1726 6.3368 -0.1026 0.3681

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