GENERAL INFO

Title: 000121615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 O 3
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: -895.517904007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0815 0.5212 0.0030 8.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8066 -103.9178 -111.2074 -4.3958 0.0168 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -895.517904534 Eh
Zero-point correction 0.228905 Eh
Thermal correction to Energy 0.243877 Eh
Thermal correction to Enthalpy 0.244821 Eh
Thermal correction to Gibbs Free Energy 0.185983 Eh
Sum of electronic and zero-point Energies -895.289000 Eh
Sum of electronic and thermal Energies -895.274028 Eh
Sum of electronic and thermal Enthalpies -895.273084 Eh
Sum of electronic and thermal Free Energies -895.331922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0786 0.5651 -0.0020 8.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6405 -103.9021 -111.2073 3.9951 0.0100 0.0090

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