GENERAL INFO

Title: 000102682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -711.049321723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8491 -0.2753 0.5693 1.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0691 -88.7931 -102.9820 1.7456 1.2554 4.1686

JOB |

Energies

Energy Value Units
SCF Done: -711.049348904 Eh
Zero-point correction 0.295277 Eh
Thermal correction to Energy 0.312634 Eh
Thermal correction to Enthalpy 0.313578 Eh
Thermal correction to Gibbs Free Energy 0.247318 Eh
Sum of electronic and zero-point Energies -710.754072 Eh
Sum of electronic and thermal Energies -710.736715 Eh
Sum of electronic and thermal Enthalpies -710.735771 Eh
Sum of electronic and thermal Free Energies -710.802031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8289 0.3815 -0.5724 1.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1316 -88.8216 -103.3383 -2.0722 -1.3708 3.6482

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