GENERAL INFO

Title: 000208899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123184
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: -882.881652438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5219 -1.3408 -1.2099 2.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7228 -127.8606 -117.0472 -6.5625 -0.5758 6.2170

JOB |

Energies

Energy Value Units
SCF Done: -882.881555808 Eh
Zero-point correction 0.374610 Eh
Thermal correction to Energy 0.395266 Eh
Thermal correction to Enthalpy 0.396210 Eh
Thermal correction to Gibbs Free Energy 0.325179 Eh
Sum of electronic and zero-point Energies -882.506946 Eh
Sum of electronic and thermal Energies -882.486290 Eh
Sum of electronic and thermal Enthalpies -882.485346 Eh
Sum of electronic and thermal Free Energies -882.556377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6329 -1.3217 1.0787 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0728 -126.5608 -117.5437 6.8894 0.1486 -7.0801

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