GENERAL INFO

Title: 000115903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.702447656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.5759 -2.2844 2.5491 19.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
39.3325 -87.7069 -99.6740 -10.7935 -3.8150 4.3993

JOB |

Energies

Energy Value Units
SCF Done: -766.702388785 Eh
Zero-point correction 0.326671 Eh
Thermal correction to Energy 0.344336 Eh
Thermal correction to Enthalpy 0.345280 Eh
Thermal correction to Gibbs Free Energy 0.277446 Eh
Sum of electronic and zero-point Energies -766.375718 Eh
Sum of electronic and thermal Energies -766.358053 Eh
Sum of electronic and thermal Enthalpies -766.357109 Eh
Sum of electronic and thermal Free Energies -766.424943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1601 3.0704 -2.5215 18.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
29.3636 -91.5884 -96.0992 9.1152 1.8131 6.7759

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