GENERAL INFO

Title: 000057567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -744.713367073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1401 0.9903 0.9369 1.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4565 -81.1835 -93.4178 6.0375 -11.6845 -2.9982

JOB |

Energies

Energy Value Units
SCF Done: -744.713361841 Eh
Zero-point correction 0.238120 Eh
Thermal correction to Energy 0.254929 Eh
Thermal correction to Enthalpy 0.255874 Eh
Thermal correction to Gibbs Free Energy 0.190060 Eh
Sum of electronic and zero-point Energies -744.475242 Eh
Sum of electronic and thermal Energies -744.458432 Eh
Sum of electronic and thermal Enthalpies -744.457488 Eh
Sum of electronic and thermal Free Energies -744.523302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1156 1.0104 -0.9449 1.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4087 -80.9952 -93.6168 -6.1026 -11.4774 3.1213

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