GENERAL INFO

Title: 000142205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76570
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: -822.136051604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9121 -3.3814 1.2690 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2255 -98.0141 -104.3002 10.2436 6.5442 -0.6644

JOB |

Energies

Energy Value Units
SCF Done: -822.136052603 Eh
Zero-point correction 0.273973 Eh
Thermal correction to Energy 0.293383 Eh
Thermal correction to Enthalpy 0.294327 Eh
Thermal correction to Gibbs Free Energy 0.222246 Eh
Sum of electronic and zero-point Energies -821.862080 Eh
Sum of electronic and thermal Energies -821.842670 Eh
Sum of electronic and thermal Enthalpies -821.841725 Eh
Sum of electronic and thermal Free Energies -821.913807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9431 3.2389 1.5801 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8238 -98.5162 -104.3819 10.5701 -5.4883 1.2921

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