GENERAL INFO

Title: 000256662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2
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: -840.038559191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8659 3.2628 -1.0188 5.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5676 -116.4621 -113.2470 -2.8981 0.1572 2.0829

JOB |

Energies

Energy Value Units
SCF Done: -840.038549719 Eh
Zero-point correction 0.279519 Eh
Thermal correction to Energy 0.297541 Eh
Thermal correction to Enthalpy 0.298485 Eh
Thermal correction to Gibbs Free Energy 0.231186 Eh
Sum of electronic and zero-point Energies -839.759031 Eh
Sum of electronic and thermal Energies -839.741009 Eh
Sum of electronic and thermal Enthalpies -839.740065 Eh
Sum of electronic and thermal Free Energies -839.807363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0311 -3.2121 0.2426 5.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1317 -117.5329 -112.2610 -2.0773 0.8743 -0.3616

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