GENERAL INFO

Title: 000036386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -689.961980872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4499 -0.3261 2.4208 2.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8299 -89.1832 -98.4742 -1.2369 -3.6094 -2.9323

JOB |

Energies

Energy Value Units
SCF Done: -689.961957564 Eh
Zero-point correction 0.286242 Eh
Thermal correction to Energy 0.302603 Eh
Thermal correction to Enthalpy 0.303547 Eh
Thermal correction to Gibbs Free Energy 0.239163 Eh
Sum of electronic and zero-point Energies -689.675715 Eh
Sum of electronic and thermal Energies -689.659355 Eh
Sum of electronic and thermal Enthalpies -689.658411 Eh
Sum of electronic and thermal Free Energies -689.722795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8248 0.3532 2.1498 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3495 -90.6037 -97.4623 -0.2652 0.3131 4.4573

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