GENERAL INFO

Title: 000074179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -631.112848538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2497 -1.4830 -1.0901 2.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6653 -87.2580 -88.8196 3.3932 -3.4440 -0.7252

JOB |

Energies

Energy Value Units
SCF Done: -631.112825702 Eh
Zero-point correction 0.203263 Eh
Thermal correction to Energy 0.215597 Eh
Thermal correction to Enthalpy 0.216541 Eh
Thermal correction to Gibbs Free Energy 0.162335 Eh
Sum of electronic and zero-point Energies -630.909563 Eh
Sum of electronic and thermal Energies -630.897229 Eh
Sum of electronic and thermal Enthalpies -630.896285 Eh
Sum of electronic and thermal Free Energies -630.950491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2519 -0.7159 1.6936 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7131 -86.9602 -89.2659 -4.8551 -1.3740 -0.2903

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