GENERAL INFO

Title: 000052944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -837.947410532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2090 -1.3952 1.6120 2.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5164 -114.0833 -105.3105 -5.7924 -10.3430 3.9282

JOB |

Energies

Energy Value Units
SCF Done: -837.947341186 Eh
Zero-point correction 0.250768 Eh
Thermal correction to Energy 0.266804 Eh
Thermal correction to Enthalpy 0.267748 Eh
Thermal correction to Gibbs Free Energy 0.205272 Eh
Sum of electronic and zero-point Energies -837.696574 Eh
Sum of electronic and thermal Energies -837.680537 Eh
Sum of electronic and thermal Enthalpies -837.679593 Eh
Sum of electronic and thermal Free Energies -837.742069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2722 1.1155 -1.8087 2.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2112 -111.9487 -106.9128 9.5171 8.4030 5.4488

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