GENERAL INFO

Title: 000018114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 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: -882.873028712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1177 -1.9458 -2.0525 4.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5926 -127.7074 -114.2929 7.3025 -2.1632 -7.8470

JOB |

Energies

Energy Value Units
SCF Done: -882.872958862 Eh
Zero-point correction 0.376551 Eh
Thermal correction to Energy 0.395700 Eh
Thermal correction to Enthalpy 0.396644 Eh
Thermal correction to Gibbs Free Energy 0.328809 Eh
Sum of electronic and zero-point Energies -882.496408 Eh
Sum of electronic and thermal Energies -882.477259 Eh
Sum of electronic and thermal Enthalpies -882.476315 Eh
Sum of electronic and thermal Free Energies -882.544150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0515 1.7741 2.3214 4.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1512 -125.2350 -116.2993 -8.2350 1.1957 -8.8227

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