GENERAL INFO

Title: 000181542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106093
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: -743.616944084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1299 -0.7063 0.1139 0.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4434 -86.2622 -91.2250 -14.9332 -1.7271 0.4577

JOB |

Energies

Energy Value Units
SCF Done: -743.616928930 Eh
Zero-point correction 0.219122 Eh
Thermal correction to Energy 0.234630 Eh
Thermal correction to Enthalpy 0.235575 Eh
Thermal correction to Gibbs Free Energy 0.175897 Eh
Sum of electronic and zero-point Energies -743.397807 Eh
Sum of electronic and thermal Energies -743.382298 Eh
Sum of electronic and thermal Enthalpies -743.381354 Eh
Sum of electronic and thermal Free Energies -743.441031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1347 -0.7124 0.0560 0.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2991 -86.2888 -91.3673 -14.8920 -1.3913 0.0738

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