GENERAL INFO

Title: 000145493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79297
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: -914.859729859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4424 1.8337 -2.3740 3.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5440 -131.4709 -131.1902 -9.9947 -1.7161 -9.2687

JOB |

Energies

Energy Value Units
SCF Done: -914.859698275 Eh
Zero-point correction 0.264654 Eh
Thermal correction to Energy 0.283158 Eh
Thermal correction to Enthalpy 0.284102 Eh
Thermal correction to Gibbs Free Energy 0.216258 Eh
Sum of electronic and zero-point Energies -914.595044 Eh
Sum of electronic and thermal Energies -914.576541 Eh
Sum of electronic and thermal Enthalpies -914.575596 Eh
Sum of electronic and thermal Free Energies -914.643440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2735 -1.4947 -2.6234 3.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3355 -131.4200 -128.8859 -14.6792 1.1042 8.6177

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