GENERAL INFO

Title: 000044386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.823287013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 2.2619 -0.0033 2.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1514 -88.2144 -93.4169 2.5345 0.0348 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -671.823287375 Eh
Zero-point correction 0.268626 Eh
Thermal correction to Energy 0.284404 Eh
Thermal correction to Enthalpy 0.285348 Eh
Thermal correction to Gibbs Free Energy 0.223058 Eh
Sum of electronic and zero-point Energies -671.554661 Eh
Sum of electronic and thermal Energies -671.538883 Eh
Sum of electronic and thermal Enthalpies -671.537939 Eh
Sum of electronic and thermal Free Energies -671.600229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2693 -2.2575 0.0007 2.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8943 -88.1245 -93.4170 -3.2003 -0.0101 -0.0066

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