GENERAL INFO

Title: 000243254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147864
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: -750.254648173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8520 -2.3837 -0.5887 3.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5702 -99.7658 -100.5408 10.0125 -4.9507 -3.5996

JOB |

Energies

Energy Value Units
SCF Done: -750.254625340 Eh
Zero-point correction 0.324628 Eh
Thermal correction to Energy 0.341357 Eh
Thermal correction to Enthalpy 0.342301 Eh
Thermal correction to Gibbs Free Energy 0.276907 Eh
Sum of electronic and zero-point Energies -749.929997 Eh
Sum of electronic and thermal Energies -749.913268 Eh
Sum of electronic and thermal Enthalpies -749.912324 Eh
Sum of electronic and thermal Free Energies -749.977719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8995 -2.1732 1.0166 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1969 -98.1989 -102.2284 -11.2603 -2.1629 3.1609

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