GENERAL INFO

Title: 000283494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178474
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: -990.153590265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8364 1.9746 2.8963 5.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0461 -139.1108 -127.8418 -2.2645 13.8596 -10.1188

JOB |

Energies

Energy Value Units
SCF Done: -990.153591957 Eh
Zero-point correction 0.277696 Eh
Thermal correction to Energy 0.294134 Eh
Thermal correction to Enthalpy 0.295079 Eh
Thermal correction to Gibbs Free Energy 0.233029 Eh
Sum of electronic and zero-point Energies -989.875896 Eh
Sum of electronic and thermal Energies -989.859457 Eh
Sum of electronic and thermal Enthalpies -989.858513 Eh
Sum of electronic and thermal Free Energies -989.920563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8520 1.9384 2.9002 5.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3172 -138.8421 -127.9588 -2.6417 13.5576 -10.3631

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