GENERAL INFO

Title: 000127293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -823.308302556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8971 -1.2095 -3.4715 5.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2481 -115.7164 -100.8286 0.2532 -19.2223 -9.4997

JOB |

Energies

Energy Value Units
SCF Done: -823.308309935 Eh
Zero-point correction 0.297492 Eh
Thermal correction to Energy 0.315449 Eh
Thermal correction to Enthalpy 0.316393 Eh
Thermal correction to Gibbs Free Energy 0.247924 Eh
Sum of electronic and zero-point Energies -823.010818 Eh
Sum of electronic and thermal Energies -822.992861 Eh
Sum of electronic and thermal Enthalpies -822.991917 Eh
Sum of electronic and thermal Free Energies -823.060386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7398 0.7850 -3.7548 5.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5720 -113.4440 -103.7044 2.9227 19.0520 9.7239

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