GENERAL INFO

Title: 000046451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31166
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: -711.003494750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8919 -0.1447 -0.2199 1.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7197 -88.7614 -96.5396 1.3979 4.9114 -0.7425

JOB |

Energies

Energy Value Units
SCF Done: -711.003480229 Eh
Zero-point correction 0.296244 Eh
Thermal correction to Energy 0.312803 Eh
Thermal correction to Enthalpy 0.313748 Eh
Thermal correction to Gibbs Free Energy 0.252722 Eh
Sum of electronic and zero-point Energies -710.707237 Eh
Sum of electronic and thermal Energies -710.690677 Eh
Sum of electronic and thermal Enthalpies -710.689733 Eh
Sum of electronic and thermal Free Energies -710.750758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8813 0.2038 0.2586 1.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4499 -88.8952 -96.7229 -1.5582 -4.7254 -1.0816

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