GENERAL INFO

Title: 000052316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -878.174084255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0287 -7.2877 1.1929 7.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4247 -108.1318 -111.6359 -20.3162 0.3023 -0.2908

JOB |

Energies

Energy Value Units
SCF Done: -878.174050364 Eh
Zero-point correction 0.295509 Eh
Thermal correction to Energy 0.315324 Eh
Thermal correction to Enthalpy 0.316268 Eh
Thermal correction to Gibbs Free Energy 0.244882 Eh
Sum of electronic and zero-point Energies -877.878541 Eh
Sum of electronic and thermal Energies -877.858726 Eh
Sum of electronic and thermal Enthalpies -877.857782 Eh
Sum of electronic and thermal Free Energies -877.929168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9705 7.2468 -2.2771 7.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6552 -114.6494 -111.9230 20.9873 -3.6290 0.6413

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