GENERAL INFO

Title: 000081124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50218
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: -820.453302210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9008 2.2312 -0.0701 2.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1201 -118.6507 -112.8087 -5.3664 0.9055 3.7038

JOB |

Energies

Energy Value Units
SCF Done: -820.453291793 Eh
Zero-point correction 0.226664 Eh
Thermal correction to Energy 0.241234 Eh
Thermal correction to Enthalpy 0.242178 Eh
Thermal correction to Gibbs Free Energy 0.183937 Eh
Sum of electronic and zero-point Energies -820.226628 Eh
Sum of electronic and thermal Energies -820.212058 Eh
Sum of electronic and thermal Enthalpies -820.211114 Eh
Sum of electronic and thermal Free Energies -820.269355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8988 -2.2038 0.3606 2.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1399 -117.4839 -113.8893 5.1669 -1.7025 4.3893

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