GENERAL INFO

Title: 000019776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15336
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: -711.074667698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3432 2.9838 1.7820 5.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0177 -88.0952 -100.9803 4.1120 2.7100 0.7651

JOB |

Energies

Energy Value Units
SCF Done: -711.074657905 Eh
Zero-point correction 0.294538 Eh
Thermal correction to Energy 0.312166 Eh
Thermal correction to Enthalpy 0.313110 Eh
Thermal correction to Gibbs Free Energy 0.247124 Eh
Sum of electronic and zero-point Energies -710.780120 Eh
Sum of electronic and thermal Energies -710.762492 Eh
Sum of electronic and thermal Enthalpies -710.761548 Eh
Sum of electronic and thermal Free Energies -710.827534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3934 -3.3302 0.7393 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6877 -88.3408 -100.2941 4.4303 -1.7327 2.3055

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