GENERAL INFO

Title: 000016207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10942
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: -789.537164467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8590 0.0649 2.1703 2.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3638 -99.3979 -118.8891 0.4800 -4.4104 0.2619

JOB |

Energies

Energy Value Units
SCF Done: -789.537152033 Eh
Zero-point correction 0.348475 Eh
Thermal correction to Energy 0.369149 Eh
Thermal correction to Enthalpy 0.370093 Eh
Thermal correction to Gibbs Free Energy 0.297122 Eh
Sum of electronic and zero-point Energies -789.188677 Eh
Sum of electronic and thermal Energies -789.168003 Eh
Sum of electronic and thermal Enthalpies -789.167059 Eh
Sum of electronic and thermal Free Energies -789.240030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9015 0.1394 -2.1495 2.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5127 -99.4061 -119.0570 -0.3431 -3.5764 0.2686

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