GENERAL INFO

Title: 000056488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -634.694688440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 -1.3346 -0.0483 1.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5330 -85.6754 -91.7411 0.4798 1.7668 0.8811

JOB |

Energies

Energy Value Units
SCF Done: -634.694682462 Eh
Zero-point correction 0.269733 Eh
Thermal correction to Energy 0.284838 Eh
Thermal correction to Enthalpy 0.285782 Eh
Thermal correction to Gibbs Free Energy 0.225979 Eh
Sum of electronic and zero-point Energies -634.424950 Eh
Sum of electronic and thermal Energies -634.409845 Eh
Sum of electronic and thermal Enthalpies -634.408901 Eh
Sum of electronic and thermal Free Energies -634.468703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4661 -1.3383 -0.2118 1.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1263 -85.5716 -91.8281 -0.6062 1.7505 0.3376

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