GENERAL INFO

Title: 000285581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.886364679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8006 -3.5369 -0.3604 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2988 -127.5637 -111.5183 -8.7234 1.4690 -3.0865

JOB |

Energies

Energy Value Units
SCF Done: -838.886389170 Eh
Zero-point correction 0.258112 Eh
Thermal correction to Energy 0.274829 Eh
Thermal correction to Enthalpy 0.275773 Eh
Thermal correction to Gibbs Free Energy 0.213378 Eh
Sum of electronic and zero-point Energies -838.628277 Eh
Sum of electronic and thermal Energies -838.611560 Eh
Sum of electronic and thermal Enthalpies -838.610616 Eh
Sum of electronic and thermal Free Energies -838.673011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9126 -3.4418 -0.3945 4.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9004 -127.1338 -111.6069 -10.9961 1.0619 -3.2825

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