GENERAL INFO

Title: 000207445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -839.079484763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4624 3.0740 0.0636 3.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0943 -99.3562 -105.9583 10.1399 1.3675 2.5288

JOB |

Energies

Energy Value Units
SCF Done: -839.079479613 Eh
Zero-point correction 0.271801 Eh
Thermal correction to Energy 0.289369 Eh
Thermal correction to Enthalpy 0.290313 Eh
Thermal correction to Gibbs Free Energy 0.224078 Eh
Sum of electronic and zero-point Energies -838.807679 Eh
Sum of electronic and thermal Energies -838.790110 Eh
Sum of electronic and thermal Enthalpies -838.789166 Eh
Sum of electronic and thermal Free Energies -838.855401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5216 -3.0162 0.2502 3.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7292 -98.6274 -106.3189 -10.0658 -0.4731 1.8092

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