GENERAL INFO

Title: 000235974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.209623557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6172 -0.7448 -0.3580 5.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3645 -99.3497 -110.0262 -4.0718 8.2081 -0.4921

JOB |

Energies

Energy Value Units
SCF Done: -751.209639661 Eh
Zero-point correction 0.327043 Eh
Thermal correction to Energy 0.347321 Eh
Thermal correction to Enthalpy 0.348266 Eh
Thermal correction to Gibbs Free Energy 0.275154 Eh
Sum of electronic and zero-point Energies -750.882597 Eh
Sum of electronic and thermal Energies -750.862318 Eh
Sum of electronic and thermal Enthalpies -750.861374 Eh
Sum of electronic and thermal Free Energies -750.934485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6245 0.5699 -0.5237 5.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6978 -99.1462 -109.5456 -3.0349 -7.4070 0.8892

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