GENERAL INFO

Title: 000226501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.566319618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5009 -0.2287 -0.0387 0.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3164 -100.3509 -110.1300 -14.4823 -0.8989 0.6334

JOB |

Energies

Energy Value Units
SCF Done: -783.566297623 Eh
Zero-point correction 0.239209 Eh
Thermal correction to Energy 0.255368 Eh
Thermal correction to Enthalpy 0.256312 Eh
Thermal correction to Gibbs Free Energy 0.192680 Eh
Sum of electronic and zero-point Energies -783.327088 Eh
Sum of electronic and thermal Energies -783.310930 Eh
Sum of electronic and thermal Enthalpies -783.309986 Eh
Sum of electronic and thermal Free Energies -783.373618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5077 0.2157 0.0217 0.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0594 -99.3817 -110.1699 15.2776 0.0452 0.0272

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