GENERAL INFO

Title: 000046255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.831701913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7955 -0.3253 -2.5109 3.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0388 -85.0115 -87.4640 -6.8058 -1.4277 -5.5640

JOB |

Energies

Energy Value Units
SCF Done: -597.831664599 Eh
Zero-point correction 0.286082 Eh
Thermal correction to Energy 0.301202 Eh
Thermal correction to Enthalpy 0.302146 Eh
Thermal correction to Gibbs Free Energy 0.242828 Eh
Sum of electronic and zero-point Energies -597.545583 Eh
Sum of electronic and thermal Energies -597.530463 Eh
Sum of electronic and thermal Enthalpies -597.529519 Eh
Sum of electronic and thermal Free Energies -597.588837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7711 1.1696 2.2750 3.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0715 -88.8376 -85.1677 5.6737 0.0423 -5.2522

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