GENERAL INFO

Title: 000201517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119499
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: -634.731908690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1741 1.9268 2.9387 4.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2044 -86.5441 -91.2589 5.8527 9.8597 -0.8349

JOB |

Energies

Energy Value Units
SCF Done: -634.731800275 Eh
Zero-point correction 0.272035 Eh
Thermal correction to Energy 0.285930 Eh
Thermal correction to Enthalpy 0.286874 Eh
Thermal correction to Gibbs Free Energy 0.231220 Eh
Sum of electronic and zero-point Energies -634.459765 Eh
Sum of electronic and thermal Energies -634.445870 Eh
Sum of electronic and thermal Enthalpies -634.444926 Eh
Sum of electronic and thermal Free Energies -634.500581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2002 1.5897 3.1077 4.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9417 -86.5687 -91.2705 4.7839 10.1973 -0.4221

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