GENERAL INFO

Title: 000115488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -637.308087557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7701 1.1285 0.7107 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5964 -85.7819 -86.2300 -2.2105 7.8185 -5.3143

JOB |

Energies

Energy Value Units
SCF Done: -637.308101137 Eh
Zero-point correction 0.329372 Eh
Thermal correction to Energy 0.345988 Eh
Thermal correction to Enthalpy 0.346933 Eh
Thermal correction to Gibbs Free Energy 0.284528 Eh
Sum of electronic and zero-point Energies -636.978729 Eh
Sum of electronic and thermal Energies -636.962113 Eh
Sum of electronic and thermal Enthalpies -636.961169 Eh
Sum of electronic and thermal Free Energies -637.023573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7536 1.1143 -0.8132 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4158 -85.8087 -86.6900 2.3599 8.1077 5.2411

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