GENERAL INFO

Title: 000154185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97857
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: -631.087678682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6607 3.5666 -1.6346 3.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3533 -84.8744 -91.3284 3.7137 -5.1772 5.3145

JOB |

Energies

Energy Value Units
SCF Done: -631.087695782 Eh
Zero-point correction 0.205442 Eh
Thermal correction to Energy 0.216397 Eh
Thermal correction to Enthalpy 0.217341 Eh
Thermal correction to Gibbs Free Energy 0.168662 Eh
Sum of electronic and zero-point Energies -630.882253 Eh
Sum of electronic and thermal Energies -630.871299 Eh
Sum of electronic and thermal Enthalpies -630.870355 Eh
Sum of electronic and thermal Free Energies -630.919033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6384 3.5544 -1.6695 3.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2685 -84.8561 -91.3090 3.2245 -5.2374 5.2222

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