GENERAL INFO

Title: 000286539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O3
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: -877.191321115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9952 -3.5705 -2.1885 4.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2557 -91.2317 -120.1904 -2.3332 -3.0268 -2.7757

JOB |

Energies

Energy Value Units
SCF Done: -877.191266242 Eh
Zero-point correction 0.278197 Eh
Thermal correction to Energy 0.296490 Eh
Thermal correction to Enthalpy 0.297435 Eh
Thermal correction to Gibbs Free Energy 0.230262 Eh
Sum of electronic and zero-point Energies -876.913070 Eh
Sum of electronic and thermal Energies -876.894776 Eh
Sum of electronic and thermal Enthalpies -876.893832 Eh
Sum of electronic and thermal Free Energies -876.961004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3981 -3.3360 -2.1531 4.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2892 -91.1330 -120.1633 -0.1996 -3.4094 -2.3957

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