GENERAL INFO

Title: 000039431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 1
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: -562.202393018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9827 -1.1773 -2.5967 4.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0348 -78.1765 -84.0465 -7.8243 -12.7647 -0.1928

JOB |

Energies

Energy Value Units
SCF Done: -562.202383523 Eh
Zero-point correction 0.323668 Eh
Thermal correction to Energy 0.340942 Eh
Thermal correction to Enthalpy 0.341886 Eh
Thermal correction to Gibbs Free Energy 0.275075 Eh
Sum of electronic and zero-point Energies -561.878716 Eh
Sum of electronic and thermal Energies -561.861442 Eh
Sum of electronic and thermal Enthalpies -561.860498 Eh
Sum of electronic and thermal Free Energies -561.927309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9707 1.5296 2.4209 4.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3588 -78.4618 -84.1097 9.7616 11.9341 -1.1292

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