GENERAL INFO

Title: 000264507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3
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: -875.865387223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0950 -1.1733 -0.1092 9.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3812 -101.4027 -105.7416 -3.8078 -0.6740 -1.8910

JOB |

Energies

Energy Value Units
SCF Done: -875.865398064 Eh
Zero-point correction 0.255632 Eh
Thermal correction to Energy 0.272923 Eh
Thermal correction to Enthalpy 0.273867 Eh
Thermal correction to Gibbs Free Energy 0.207102 Eh
Sum of electronic and zero-point Energies -875.609766 Eh
Sum of electronic and thermal Energies -875.592475 Eh
Sum of electronic and thermal Enthalpies -875.591531 Eh
Sum of electronic and thermal Free Energies -875.658296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0694 1.3569 -0.0272 9.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9640 -101.1054 -106.3404 -5.1004 0.0401 0.2506

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