GENERAL INFO

Title: 000032158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -822.064654367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0508 3.7938 1.2262 4.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1405 -103.8996 -103.0411 -8.2091 1.2559 -1.7130

JOB |

Energies

Energy Value Units
SCF Done: -822.064656910 Eh
Zero-point correction 0.274561 Eh
Thermal correction to Energy 0.292512 Eh
Thermal correction to Enthalpy 0.293457 Eh
Thermal correction to Gibbs Free Energy 0.226716 Eh
Sum of electronic and zero-point Energies -821.790096 Eh
Sum of electronic and thermal Energies -821.772145 Eh
Sum of electronic and thermal Enthalpies -821.771200 Eh
Sum of electronic and thermal Free Energies -821.837941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0576 3.8977 0.8300 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2765 -104.2524 -102.9057 -8.4258 1.2884 -1.7522

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