GENERAL INFO

Title: 000283545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178391
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: -750.327261286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6215 -2.4720 0.0092 6.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9752 -102.8873 -106.3887 10.6846 -0.0641 -0.0328

JOB |

Energies

Energy Value Units
SCF Done: -750.327267070 Eh
Zero-point correction 0.323953 Eh
Thermal correction to Energy 0.342650 Eh
Thermal correction to Enthalpy 0.343594 Eh
Thermal correction to Gibbs Free Energy 0.274708 Eh
Sum of electronic and zero-point Energies -750.003314 Eh
Sum of electronic and thermal Energies -749.984617 Eh
Sum of electronic and thermal Enthalpies -749.983673 Eh
Sum of electronic and thermal Free Energies -750.052559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6076 -2.5034 0.0007 6.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7188 -103.0073 -106.3890 -11.3859 -0.0158 0.0050

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