GENERAL INFO

Title: 000036407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 1
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: -763.732090414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7237 0.3548 2.1377 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8518 -104.5471 -100.1212 -14.0797 -1.2193 4.8360

JOB |

Energies

Energy Value Units
SCF Done: -763.732110517 Eh
Zero-point correction 0.256173 Eh
Thermal correction to Energy 0.270682 Eh
Thermal correction to Enthalpy 0.271626 Eh
Thermal correction to Gibbs Free Energy 0.214210 Eh
Sum of electronic and zero-point Energies -763.475937 Eh
Sum of electronic and thermal Energies -763.461429 Eh
Sum of electronic and thermal Enthalpies -763.460485 Eh
Sum of electronic and thermal Free Energies -763.517900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7261 0.2464 2.1495 3.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4770 -105.2860 -99.8310 -13.7559 -1.7214 4.5199

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