GENERAL INFO

Title: 000063189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 2
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: -914.964056095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2563 9.3121 -1.3097 9.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1851 -125.1964 -128.6299 23.4253 -2.9552 0.5611

JOB |

Energies

Energy Value Units
SCF Done: -914.964054967 Eh
Zero-point correction 0.268901 Eh
Thermal correction to Energy 0.286729 Eh
Thermal correction to Enthalpy 0.287673 Eh
Thermal correction to Gibbs Free Energy 0.220776 Eh
Sum of electronic and zero-point Energies -914.695154 Eh
Sum of electronic and thermal Energies -914.677326 Eh
Sum of electronic and thermal Enthalpies -914.676382 Eh
Sum of electronic and thermal Free Energies -914.743279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1232 -9.4347 0.0019 9.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0819 -126.7883 -128.4144 22.1467 -0.0430 0.0454

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