GENERAL INFO

Title: 000022646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19010
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: -710.998223575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1574 -2.1987 -0.9405 2.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3545 -86.7465 -100.5556 5.6882 8.3942 -1.4191

JOB |

Energies

Energy Value Units
SCF Done: -710.998221851 Eh
Zero-point correction 0.295347 Eh
Thermal correction to Energy 0.312000 Eh
Thermal correction to Enthalpy 0.312945 Eh
Thermal correction to Gibbs Free Energy 0.251682 Eh
Sum of electronic and zero-point Energies -710.702875 Eh
Sum of electronic and thermal Energies -710.686221 Eh
Sum of electronic and thermal Enthalpies -710.685277 Eh
Sum of electronic and thermal Free Energies -710.746540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1768 2.2104 0.9087 2.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9101 -86.5584 -101.0641 -5.8657 -7.9224 -1.7920

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