GENERAL INFO

Title: 000124661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90665
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: -597.811502404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2775 -0.5079 0.5333 1.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7640 -78.4698 -91.3839 0.8901 3.2853 -0.7661

JOB |

Energies

Energy Value Units
SCF Done: -597.811435950 Eh
Zero-point correction 0.283200 Eh
Thermal correction to Energy 0.299506 Eh
Thermal correction to Enthalpy 0.300450 Eh
Thermal correction to Gibbs Free Energy 0.237244 Eh
Sum of electronic and zero-point Energies -597.528236 Eh
Sum of electronic and thermal Energies -597.511930 Eh
Sum of electronic and thermal Enthalpies -597.510986 Eh
Sum of electronic and thermal Free Energies -597.574192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3017 -0.4539 -0.5248 1.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0964 -78.5034 -91.5110 -0.5438 3.2268 0.3622

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