GENERAL INFO

Title: 000069298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42395
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: -838.906949320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1262 -0.1505 -0.5592 4.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9110 -109.6886 -111.5836 -7.4511 10.3023 -4.6034

JOB |

Energies

Energy Value Units
SCF Done: -838.906943468 Eh
Zero-point correction 0.259602 Eh
Thermal correction to Energy 0.275788 Eh
Thermal correction to Enthalpy 0.276732 Eh
Thermal correction to Gibbs Free Energy 0.213372 Eh
Sum of electronic and zero-point Energies -838.647341 Eh
Sum of electronic and thermal Energies -838.631156 Eh
Sum of electronic and thermal Enthalpies -838.630211 Eh
Sum of electronic and thermal Free Energies -838.693571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1465 -0.1107 0.3903 4.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5105 -104.9057 -115.2159 12.2117 -3.1678 0.3456

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