GENERAL INFO

Title: 000064036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 3
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: -990.170884079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8197 0.2730 -0.3147 2.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9697 -136.6580 -120.1980 17.3439 1.2374 0.1341

JOB |

Energies

Energy Value Units
SCF Done: -990.170900931 Eh
Zero-point correction 0.272385 Eh
Thermal correction to Energy 0.291365 Eh
Thermal correction to Enthalpy 0.292309 Eh
Thermal correction to Gibbs Free Energy 0.224391 Eh
Sum of electronic and zero-point Energies -989.898516 Eh
Sum of electronic and thermal Energies -989.879536 Eh
Sum of electronic and thermal Enthalpies -989.878592 Eh
Sum of electronic and thermal Free Energies -989.946510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8262 0.1791 0.3212 2.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5689 -135.7582 -121.3437 -16.9022 -2.6253 -4.3044

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