GENERAL INFO

Title: 000278555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.294838308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2041 -0.9361 -1.5183 1.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0286 -102.1000 -104.4368 -0.5600 -5.4525 1.2639

JOB |

Energies

Energy Value Units
SCF Done: -750.294720418 Eh
Zero-point correction 0.323516 Eh
Thermal correction to Energy 0.341272 Eh
Thermal correction to Enthalpy 0.342217 Eh
Thermal correction to Gibbs Free Energy 0.275238 Eh
Sum of electronic and zero-point Energies -749.971204 Eh
Sum of electronic and thermal Energies -749.953448 Eh
Sum of electronic and thermal Enthalpies -749.952504 Eh
Sum of electronic and thermal Free Energies -750.019482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0465 0.3245 -1.7653 1.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0588 -104.8862 -103.0280 0.4689 -3.6611 1.9833

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