GENERAL INFO

Title: 000038218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -633.460258793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0459 -3.2923 0.4630 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5838 -87.5956 -92.0553 -2.2455 -0.1750 2.2190

JOB |

Energies

Energy Value Units
SCF Done: -633.460267196 Eh
Zero-point correction 0.243047 Eh
Thermal correction to Energy 0.258067 Eh
Thermal correction to Enthalpy 0.259011 Eh
Thermal correction to Gibbs Free Energy 0.200787 Eh
Sum of electronic and zero-point Energies -633.217220 Eh
Sum of electronic and thermal Energies -633.202200 Eh
Sum of electronic and thermal Enthalpies -633.201256 Eh
Sum of electronic and thermal Free Energies -633.259481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1762 3.2340 -0.5533 3.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7378 -87.0868 -92.1888 2.7427 -0.0904 2.0692

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