GENERAL INFO

Title: 000148380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -686.405800415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3803 1.3820 -0.0006 1.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5208 -87.5821 -98.4080 -1.7961 0.4853 0.0600

JOB |

Energies

Energy Value Units
SCF Done: -686.405799490 Eh
Zero-point correction 0.222099 Eh
Thermal correction to Energy 0.234963 Eh
Thermal correction to Enthalpy 0.235907 Eh
Thermal correction to Gibbs Free Energy 0.181547 Eh
Sum of electronic and zero-point Energies -686.183701 Eh
Sum of electronic and thermal Energies -686.170837 Eh
Sum of electronic and thermal Enthalpies -686.169892 Eh
Sum of electronic and thermal Free Energies -686.224253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3832 -1.3791 -0.0053 1.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8664 -87.6690 -98.4160 1.5329 0.0173 0.0283

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