GENERAL INFO

Title: 000017202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -635.888132606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7288 1.3938 -2.3323 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5105 -86.3436 -96.9018 0.3707 2.5482 1.2457

JOB |

Energies

Energy Value Units
SCF Done: -635.888136557 Eh
Zero-point correction 0.294740 Eh
Thermal correction to Energy 0.308641 Eh
Thermal correction to Enthalpy 0.309585 Eh
Thermal correction to Gibbs Free Energy 0.252673 Eh
Sum of electronic and zero-point Energies -635.593397 Eh
Sum of electronic and thermal Energies -635.579495 Eh
Sum of electronic and thermal Enthalpies -635.578551 Eh
Sum of electronic and thermal Free Energies -635.635463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7249 1.3310 -2.3733 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4208 -86.3469 -96.9641 0.0724 2.8089 1.1278

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