GENERAL INFO

Title: 000144754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 2
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: -838.780893140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7703 0.0314 0.8185 8.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6293 -103.9727 -108.8569 3.4417 1.4542 -5.0731

JOB |

Energies

Energy Value Units
SCF Done: -838.780923144 Eh
Zero-point correction 0.254313 Eh
Thermal correction to Energy 0.270977 Eh
Thermal correction to Enthalpy 0.271921 Eh
Thermal correction to Gibbs Free Energy 0.208229 Eh
Sum of electronic and zero-point Energies -838.526610 Eh
Sum of electronic and thermal Energies -838.509946 Eh
Sum of electronic and thermal Enthalpies -838.509002 Eh
Sum of electronic and thermal Free Energies -838.572694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7715 -0.1329 -0.8007 8.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0476 -101.4244 -111.5044 -3.3033 2.6078 2.5113

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