GENERAL INFO

Title: 000023844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 2
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: -672.980656690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0320 -1.5324 1.1211 3.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1464 -93.6109 -88.6039 -3.8740 -10.1615 9.3560

JOB |

Energies

Energy Value Units
SCF Done: -672.980681702 Eh
Zero-point correction 0.288408 Eh
Thermal correction to Energy 0.304737 Eh
Thermal correction to Enthalpy 0.305681 Eh
Thermal correction to Gibbs Free Energy 0.243527 Eh
Sum of electronic and zero-point Energies -672.692274 Eh
Sum of electronic and thermal Energies -672.675945 Eh
Sum of electronic and thermal Enthalpies -672.675001 Eh
Sum of electronic and thermal Free Energies -672.737155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0524 1.4302 1.1959 3.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4731 -94.7265 -88.3594 -8.1962 7.2397 -8.8637

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