GENERAL INFO

Title: 000025053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -560.943586462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3118 -3.5327 2.8350 4.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8803 -88.9797 -80.6435 -17.1006 9.3154 2.6339

JOB |

Energies

Energy Value Units
SCF Done: -560.943555688 Eh
Zero-point correction 0.299871 Eh
Thermal correction to Energy 0.316608 Eh
Thermal correction to Enthalpy 0.317552 Eh
Thermal correction to Gibbs Free Energy 0.252655 Eh
Sum of electronic and zero-point Energies -560.643685 Eh
Sum of electronic and thermal Energies -560.626948 Eh
Sum of electronic and thermal Enthalpies -560.626004 Eh
Sum of electronic and thermal Free Energies -560.690901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2065 3.4237 3.0102 4.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5158 -89.3483 -81.6504 -17.2640 -10.7067 -3.7550

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