GENERAL INFO

Title: 000026538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 1
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: -750.046550175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0270 -1.7364 0.6417 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0077 -111.7108 -98.1840 5.3672 -1.4302 2.8124

JOB |

Energies

Energy Value Units
SCF Done: -750.046461754 Eh
Zero-point correction 0.308937 Eh
Thermal correction to Energy 0.325481 Eh
Thermal correction to Enthalpy 0.326425 Eh
Thermal correction to Gibbs Free Energy 0.265426 Eh
Sum of electronic and zero-point Energies -749.737525 Eh
Sum of electronic and thermal Energies -749.720980 Eh
Sum of electronic and thermal Enthalpies -749.720036 Eh
Sum of electronic and thermal Free Energies -749.781036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 -1.8479 -0.6169 2.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0894 -112.3564 -98.1055 -3.6631 -1.0450 -2.6399

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