GENERAL INFO

Title: 000097223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -787.107949432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9979 0.6327 3.4547 5.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6917 -102.9515 -105.5551 2.1678 1.6632 -1.1098

JOB |

Energies

Energy Value Units
SCF Done: -787.107938614 Eh
Zero-point correction 0.304323 Eh
Thermal correction to Energy 0.323371 Eh
Thermal correction to Enthalpy 0.324316 Eh
Thermal correction to Gibbs Free Energy 0.256355 Eh
Sum of electronic and zero-point Energies -786.803616 Eh
Sum of electronic and thermal Energies -786.784567 Eh
Sum of electronic and thermal Enthalpies -786.783623 Eh
Sum of electronic and thermal Free Energies -786.851583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0483 0.0074 3.4544 5.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4172 -102.6687 -106.3433 1.8592 -1.8888 0.6315

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