GENERAL INFO

Title: 000051929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.064711590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9430 3.0012 0.4935 3.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3349 -96.4511 -93.4912 -4.2692 -9.3627 2.8457

JOB |

Energies

Energy Value Units
SCF Done: -711.064623551 Eh
Zero-point correction 0.295261 Eh
Thermal correction to Energy 0.311964 Eh
Thermal correction to Enthalpy 0.312908 Eh
Thermal correction to Gibbs Free Energy 0.248280 Eh
Sum of electronic and zero-point Energies -710.769362 Eh
Sum of electronic and thermal Energies -710.752659 Eh
Sum of electronic and thermal Enthalpies -710.751715 Eh
Sum of electronic and thermal Free Energies -710.816343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0319 2.8432 0.9947 3.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4437 -93.0084 -96.3500 8.5876 -6.1243 -2.3916

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