GENERAL INFO

Title: 000040175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -743.586759568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9040 1.6855 0.1688 3.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3337 -80.6784 -88.5896 6.4685 -3.5973 0.8683

JOB |

Energies

Energy Value Units
SCF Done: -743.586782050 Eh
Zero-point correction 0.219243 Eh
Thermal correction to Energy 0.234708 Eh
Thermal correction to Enthalpy 0.235652 Eh
Thermal correction to Gibbs Free Energy 0.175584 Eh
Sum of electronic and zero-point Energies -743.367539 Eh
Sum of electronic and thermal Energies -743.352074 Eh
Sum of electronic and thermal Enthalpies -743.351130 Eh
Sum of electronic and thermal Free Energies -743.411198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7798 1.8781 -0.2163 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0738 -81.1394 -89.2817 6.3018 -4.1994 0.6975

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