GENERAL INFO

Title: 000241492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2
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: -820.428987421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0729 -0.4424 -1.9633 2.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7131 -93.5684 -113.5120 18.8014 7.1782 -2.3041

JOB |

Energies

Energy Value Units
SCF Done: -820.428965419 Eh
Zero-point correction 0.225140 Eh
Thermal correction to Energy 0.239912 Eh
Thermal correction to Enthalpy 0.240856 Eh
Thermal correction to Gibbs Free Energy 0.182541 Eh
Sum of electronic and zero-point Energies -820.203825 Eh
Sum of electronic and thermal Energies -820.189053 Eh
Sum of electronic and thermal Enthalpies -820.188109 Eh
Sum of electronic and thermal Free Energies -820.246425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1146 1.1019 1.6564 2.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6666 -103.5597 -108.6242 -20.7654 2.1418 -7.6619

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