GENERAL INFO

Title: 000292141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O3
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: -990.107054110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4244 -3.3532 1.3808 9.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5505 -125.9746 -132.3948 -28.7687 4.1513 4.9649

JOB |

Energies

Energy Value Units
SCF Done: -990.107042179 Eh
Zero-point correction 0.270821 Eh
Thermal correction to Energy 0.291212 Eh
Thermal correction to Enthalpy 0.292156 Eh
Thermal correction to Gibbs Free Energy 0.217852 Eh
Sum of electronic and zero-point Energies -989.836222 Eh
Sum of electronic and thermal Energies -989.815830 Eh
Sum of electronic and thermal Enthalpies -989.814886 Eh
Sum of electronic and thermal Free Energies -989.889190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0132 -4.4591 -0.1448 9.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9544 -135.7412 -130.7601 -29.2990 -1.1273 1.0411

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