GENERAL INFO

Title: 000118457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 3
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: -877.176428579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2223 1.8739 0.6147 4.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4158 -109.1695 -111.8441 1.5330 0.0717 -0.1847

JOB |

Energies

Energy Value Units
SCF Done: -877.176418112 Eh
Zero-point correction 0.276869 Eh
Thermal correction to Energy 0.294794 Eh
Thermal correction to Enthalpy 0.295738 Eh
Thermal correction to Gibbs Free Energy 0.229287 Eh
Sum of electronic and zero-point Energies -876.899549 Eh
Sum of electronic and thermal Energies -876.881624 Eh
Sum of electronic and thermal Enthalpies -876.880680 Eh
Sum of electronic and thermal Free Energies -876.947131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2330 1.8963 0.4479 4.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1010 -108.9912 -111.7706 1.3328 -0.3387 -0.5388

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