GENERAL INFO

Title: 000287069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.843328355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7411 4.0293 -1.8568 4.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2067 -129.8143 -115.1912 4.4727 0.6866 8.7284

JOB |

Energies

Energy Value Units
SCF Done: -876.843359880 Eh
Zero-point correction 0.262514 Eh
Thermal correction to Energy 0.279908 Eh
Thermal correction to Enthalpy 0.280852 Eh
Thermal correction to Gibbs Free Energy 0.214174 Eh
Sum of electronic and zero-point Energies -876.580846 Eh
Sum of electronic and thermal Energies -876.563452 Eh
Sum of electronic and thermal Enthalpies -876.562508 Eh
Sum of electronic and thermal Free Energies -876.629186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6924 -4.2602 1.2672 4.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0890 -132.5261 -112.9697 -4.2109 -0.6989 5.7858

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