GENERAL INFO

Title: 000230321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140904
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: -711.057941269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3261 1.2442 -1.8677 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6779 -100.1273 -96.3303 3.9815 -4.9889 -0.7253

JOB |

Energies

Energy Value Units
SCF Done: -711.057939698 Eh
Zero-point correction 0.293647 Eh
Thermal correction to Energy 0.311394 Eh
Thermal correction to Enthalpy 0.312338 Eh
Thermal correction to Gibbs Free Energy 0.246529 Eh
Sum of electronic and zero-point Energies -710.764292 Eh
Sum of electronic and thermal Energies -710.746546 Eh
Sum of electronic and thermal Enthalpies -710.745601 Eh
Sum of electronic and thermal Free Energies -710.811411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2557 2.2702 0.2549 2.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1950 -95.6676 -99.9803 7.0799 0.8270 -1.1061

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