GENERAL INFO

Title: 000137292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71109
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: -707.196020073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7677 -3.2399 -0.1785 3.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8994 -91.6746 -105.7785 0.6309 -0.0528 0.6926

JOB |

Energies

Energy Value Units
SCF Done: -707.196033916 Eh
Zero-point correction 0.215415 Eh
Thermal correction to Energy 0.228517 Eh
Thermal correction to Enthalpy 0.229461 Eh
Thermal correction to Gibbs Free Energy 0.173449 Eh
Sum of electronic and zero-point Energies -706.980619 Eh
Sum of electronic and thermal Energies -706.967517 Eh
Sum of electronic and thermal Enthalpies -706.966573 Eh
Sum of electronic and thermal Free Energies -707.022585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7688 3.2444 0.0078 3.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9084 -91.5882 -105.8130 0.6480 -0.0244 -0.0256

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