GENERAL INFO

Title: 000283072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180495
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: -750.304207656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1655 2.5423 0.8391 3.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1656 -109.2029 -98.9588 10.8833 2.1349 2.0096

JOB |

Energies

Energy Value Units
SCF Done: -750.304199383 Eh
Zero-point correction 0.327832 Eh
Thermal correction to Energy 0.343578 Eh
Thermal correction to Enthalpy 0.344522 Eh
Thermal correction to Gibbs Free Energy 0.285972 Eh
Sum of electronic and zero-point Energies -749.976367 Eh
Sum of electronic and thermal Energies -749.960621 Eh
Sum of electronic and thermal Enthalpies -749.959677 Eh
Sum of electronic and thermal Free Energies -750.018227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1658 -2.5504 -0.8134 3.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0029 -109.1585 -99.0262 -10.9050 -1.8157 2.1517

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