GENERAL INFO

Title: 000245390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.062022550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7472 -2.0152 1.2700 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3078 -92.6365 -97.7616 1.7432 3.7831 -1.4080

JOB |

Energies

Energy Value Units
SCF Done: -711.061996169 Eh
Zero-point correction 0.296480 Eh
Thermal correction to Energy 0.313403 Eh
Thermal correction to Enthalpy 0.314347 Eh
Thermal correction to Gibbs Free Energy 0.250052 Eh
Sum of electronic and zero-point Energies -710.765516 Eh
Sum of electronic and thermal Energies -710.748593 Eh
Sum of electronic and thermal Enthalpies -710.747649 Eh
Sum of electronic and thermal Free Energies -710.811944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7313 2.3829 -0.1455 2.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4236 -92.9494 -98.1123 -0.4778 -3.5796 1.3003

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