GENERAL INFO

Title: 000033368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 4
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: -858.839996526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2842 1.2583 -0.7198 6.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0112 -98.1381 -108.0841 13.1086 9.9115 2.1943

JOB |

Energies

Energy Value Units
SCF Done: -858.840023502 Eh
Zero-point correction 0.255042 Eh
Thermal correction to Energy 0.274164 Eh
Thermal correction to Enthalpy 0.275109 Eh
Thermal correction to Gibbs Free Energy 0.205707 Eh
Sum of electronic and zero-point Energies -858.584982 Eh
Sum of electronic and thermal Energies -858.565859 Eh
Sum of electronic and thermal Enthalpies -858.564915 Eh
Sum of electronic and thermal Free Energies -858.634316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3278 0.9191 0.8437 6.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8952 -97.7208 -109.1568 -15.9789 4.3055 1.3674

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