GENERAL INFO

Title: 000143679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77775
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: -838.778717284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3045 -0.0029 0.9770 9.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1419 -108.4542 -104.6095 -0.0016 -2.4918 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -838.778725529 Eh
Zero-point correction 0.254696 Eh
Thermal correction to Energy 0.272162 Eh
Thermal correction to Enthalpy 0.273106 Eh
Thermal correction to Gibbs Free Energy 0.206708 Eh
Sum of electronic and zero-point Energies -838.524030 Eh
Sum of electronic and thermal Energies -838.506564 Eh
Sum of electronic and thermal Enthalpies -838.505619 Eh
Sum of electronic and thermal Free Energies -838.572018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3212 -0.0011 0.8039 9.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4147 -108.4543 -104.6731 0.0008 -3.4203 -0.0085

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