GENERAL INFO

Title: 000036791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23599
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: -711.013160035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6460 0.0745 0.7176 0.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6548 -94.8191 -96.4311 2.2061 -7.2364 -1.8205

JOB |

Energies

Energy Value Units
SCF Done: -711.013132705 Eh
Zero-point correction 0.295759 Eh
Thermal correction to Energy 0.312363 Eh
Thermal correction to Enthalpy 0.313307 Eh
Thermal correction to Gibbs Free Energy 0.249640 Eh
Sum of electronic and zero-point Energies -710.717373 Eh
Sum of electronic and thermal Energies -710.700770 Eh
Sum of electronic and thermal Enthalpies -710.699826 Eh
Sum of electronic and thermal Free Energies -710.763493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6481 0.2826 0.6612 0.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7329 -96.0402 -95.2402 -0.9387 -7.4818 -1.6233

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