GENERAL INFO

Title: 000078424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 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: -708.407100758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4615 1.5432 -1.6467 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1454 -87.5191 -102.8760 1.5822 2.4117 -0.4658

JOB |

Energies

Energy Value Units
SCF Done: -708.407100244 Eh
Zero-point correction 0.238202 Eh
Thermal correction to Energy 0.251974 Eh
Thermal correction to Enthalpy 0.252919 Eh
Thermal correction to Gibbs Free Energy 0.197745 Eh
Sum of electronic and zero-point Energies -708.168899 Eh
Sum of electronic and thermal Energies -708.155126 Eh
Sum of electronic and thermal Enthalpies -708.154182 Eh
Sum of electronic and thermal Free Energies -708.209355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3674 -1.5499 1.6641 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7149 -87.6365 -103.1661 -1.5201 -1.7418 -1.0580

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