GENERAL INFO

Title: 000200339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -752.694077613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1077 0.8666 -2.1838 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2971 -102.6753 -108.7584 2.3428 -5.9153 3.2628

JOB |

Energies

Energy Value Units
SCF Done: -752.693931299 Eh
Zero-point correction 0.371603 Eh
Thermal correction to Energy 0.389510 Eh
Thermal correction to Enthalpy 0.390454 Eh
Thermal correction to Gibbs Free Energy 0.323134 Eh
Sum of electronic and zero-point Energies -752.322328 Eh
Sum of electronic and thermal Energies -752.304421 Eh
Sum of electronic and thermal Enthalpies -752.303477 Eh
Sum of electronic and thermal Free Energies -752.370797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0926 1.0844 -2.0922 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2289 -103.2592 -108.4492 2.8670 -5.6749 3.7800

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