GENERAL INFO

Title: 000180443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109491
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: -634.692829666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7549 -0.9804 -0.6469 1.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3840 -87.1559 -92.2141 7.0281 -2.2430 0.6177

JOB |

Energies

Energy Value Units
SCF Done: -634.692843008 Eh
Zero-point correction 0.270863 Eh
Thermal correction to Energy 0.284287 Eh
Thermal correction to Enthalpy 0.285231 Eh
Thermal correction to Gibbs Free Energy 0.232006 Eh
Sum of electronic and zero-point Energies -634.421980 Eh
Sum of electronic and thermal Energies -634.408556 Eh
Sum of electronic and thermal Enthalpies -634.407612 Eh
Sum of electronic and thermal Free Energies -634.460837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7749 -0.9558 0.6598 1.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7520 -86.8382 -92.2087 -7.2784 -2.0124 -0.7307

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