GENERAL INFO

Title: 000088857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -707.211759618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5811 0.2887 0.0386 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9792 -112.0199 -97.1077 16.8064 -2.5965 -0.6978

JOB |

Energies

Energy Value Units
SCF Done: -707.211716718 Eh
Zero-point correction 0.213646 Eh
Thermal correction to Energy 0.227944 Eh
Thermal correction to Enthalpy 0.228888 Eh
Thermal correction to Gibbs Free Energy 0.170112 Eh
Sum of electronic and zero-point Energies -706.998071 Eh
Sum of electronic and thermal Energies -706.983773 Eh
Sum of electronic and thermal Enthalpies -706.982829 Eh
Sum of electronic and thermal Free Energies -707.041605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5889 0.1899 -0.0960 2.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5528 -116.3538 -97.6486 -9.6164 0.2115 -2.8092

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