GENERAL INFO

Title: 000140080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73980
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: -752.575022690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -0.8332 -1.7984 1.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9877 -101.5738 -107.4386 0.1656 7.3874 -0.2848

JOB |

Energies

Energy Value Units
SCF Done: -752.574970914 Eh
Zero-point correction 0.365430 Eh
Thermal correction to Energy 0.385833 Eh
Thermal correction to Enthalpy 0.386778 Eh
Thermal correction to Gibbs Free Energy 0.312261 Eh
Sum of electronic and zero-point Energies -752.209541 Eh
Sum of electronic and thermal Energies -752.189138 Eh
Sum of electronic and thermal Enthalpies -752.188193 Eh
Sum of electronic and thermal Free Energies -752.262710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 -0.7729 1.8249 1.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1202 -101.5220 -107.3908 -0.0270 7.6118 0.0162

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