GENERAL INFO

Title: 000093625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65032
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: -823.241493862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 0.7080 1.1728 1.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0554 -106.1958 -101.5802 -13.7230 -11.6994 2.6683

JOB |

Energies

Energy Value Units
SCF Done: -823.241563642 Eh
Zero-point correction 0.298844 Eh
Thermal correction to Energy 0.317035 Eh
Thermal correction to Enthalpy 0.317979 Eh
Thermal correction to Gibbs Free Energy 0.251480 Eh
Sum of electronic and zero-point Energies -822.942719 Eh
Sum of electronic and thermal Energies -822.924529 Eh
Sum of electronic and thermal Enthalpies -822.923585 Eh
Sum of electronic and thermal Free Energies -822.990084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6626 -0.6832 -1.1382 1.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2817 -106.7043 -103.1612 13.3686 10.1300 1.2513

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