GENERAL INFO

Title: 000032548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1
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: -714.357212394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7867 -0.2135 0.5028 0.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6801 -104.6074 -104.2966 -2.4762 -2.6888 1.1099

JOB |

Energies

Energy Value Units
SCF Done: -714.357076725 Eh
Zero-point correction 0.348716 Eh
Thermal correction to Energy 0.365547 Eh
Thermal correction to Enthalpy 0.366491 Eh
Thermal correction to Gibbs Free Energy 0.304096 Eh
Sum of electronic and zero-point Energies -714.008361 Eh
Sum of electronic and thermal Energies -713.991530 Eh
Sum of electronic and thermal Enthalpies -713.990586 Eh
Sum of electronic and thermal Free Energies -714.052981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7872 0.0050 0.5471 0.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8242 -103.7901 -105.1524 -3.2959 -1.5649 0.8823

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