GENERAL INFO

Title: 000086202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.515115938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3344 0.8163 -0.1437 0.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3230 -105.7765 -106.0619 -3.4652 4.0540 -1.0984

JOB |

Energies

Energy Value Units
SCF Done: -789.515208450 Eh
Zero-point correction 0.351977 Eh
Thermal correction to Energy 0.370480 Eh
Thermal correction to Enthalpy 0.371424 Eh
Thermal correction to Gibbs Free Energy 0.305300 Eh
Sum of electronic and zero-point Energies -789.163231 Eh
Sum of electronic and thermal Energies -789.144729 Eh
Sum of electronic and thermal Enthalpies -789.143784 Eh
Sum of electronic and thermal Free Energies -789.209908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0433 -0.8869 0.1035 0.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1630 -102.9002 -106.0939 4.0893 -3.3151 -2.3319

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