GENERAL INFO

Title: 000193181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.185722867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1388 1.1679 -1.1273 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1715 -109.0606 -98.6044 -1.9714 -12.9263 -2.5971

JOB |

Energies

Energy Value Units
SCF Done: -786.185721095 Eh
Zero-point correction 0.300737 Eh
Thermal correction to Energy 0.317800 Eh
Thermal correction to Enthalpy 0.318744 Eh
Thermal correction to Gibbs Free Energy 0.255966 Eh
Sum of electronic and zero-point Energies -785.884984 Eh
Sum of electronic and thermal Energies -785.867921 Eh
Sum of electronic and thermal Enthalpies -785.866977 Eh
Sum of electronic and thermal Free Energies -785.929755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1369 -0.9051 -1.3519 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4011 -109.7957 -98.0509 -4.6530 12.2525 0.0973

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