GENERAL INFO

Title: 000028200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18030
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: -877.205476631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0848 -1.4863 -0.0112 1.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5521 -117.2304 -114.8820 11.3484 -0.0207 -0.0406

JOB |

Energies

Energy Value Units
SCF Done: -877.205519502 Eh
Zero-point correction 0.279470 Eh
Thermal correction to Energy 0.297009 Eh
Thermal correction to Enthalpy 0.297953 Eh
Thermal correction to Gibbs Free Energy 0.233747 Eh
Sum of electronic and zero-point Energies -876.926050 Eh
Sum of electronic and thermal Energies -876.908510 Eh
Sum of electronic and thermal Enthalpies -876.907566 Eh
Sum of electronic and thermal Free Energies -876.971772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1948 -1.3987 -0.0177 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0931 -119.0121 -114.8811 10.3026 0.0322 0.0764

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