GENERAL INFO

Title: 000266609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.498343553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7071 4.8881 -0.0722 5.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9824 -93.4717 -103.2017 9.1209 -0.1573 -0.1112

JOB |

Energies

Energy Value Units
SCF Done: -746.498336782 Eh
Zero-point correction 0.244091 Eh
Thermal correction to Energy 0.257713 Eh
Thermal correction to Enthalpy 0.258658 Eh
Thermal correction to Gibbs Free Energy 0.201375 Eh
Sum of electronic and zero-point Energies -746.254246 Eh
Sum of electronic and thermal Energies -746.240623 Eh
Sum of electronic and thermal Enthalpies -746.239679 Eh
Sum of electronic and thermal Free Energies -746.296961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7426 4.8688 0.0093 5.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7512 -93.6871 -103.2028 -9.1458 -0.0360 -0.0061

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