GENERAL INFO

Title: 000274317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.786305783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5296 0.5896 -0.0078 3.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3686 -109.3947 -120.4477 -6.8873 -2.2958 2.8632

JOB |

Energies

Energy Value Units
SCF Done: -839.786266563 Eh
Zero-point correction 0.265463 Eh
Thermal correction to Energy 0.281397 Eh
Thermal correction to Enthalpy 0.282341 Eh
Thermal correction to Gibbs Free Energy 0.220891 Eh
Sum of electronic and zero-point Energies -839.520804 Eh
Sum of electronic and thermal Energies -839.504870 Eh
Sum of electronic and thermal Enthalpies -839.503925 Eh
Sum of electronic and thermal Free Energies -839.565376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5265 -0.6086 0.0126 3.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3228 -108.7997 -121.1633 7.0018 0.0028 -0.0502

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