GENERAL INFO

Title: 000291886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181540
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: -875.976800764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2937 -0.4034 1.1843 2.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1829 -111.3153 -116.7152 14.9516 -7.1833 -3.3864

JOB |

Energies

Energy Value Units
SCF Done: -875.976793586 Eh
Zero-point correction 0.256193 Eh
Thermal correction to Energy 0.273724 Eh
Thermal correction to Enthalpy 0.274668 Eh
Thermal correction to Gibbs Free Energy 0.207641 Eh
Sum of electronic and zero-point Energies -875.720600 Eh
Sum of electronic and thermal Energies -875.703069 Eh
Sum of electronic and thermal Enthalpies -875.702125 Eh
Sum of electronic and thermal Free Energies -875.769153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2824 -0.4780 -1.1788 2.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3017 -111.0427 -116.9878 -15.2648 -5.9555 3.1001

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