GENERAL INFO

Title: 000034704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -524.062445850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2647 0.0225 0.0012 0.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9769 -81.4789 -74.9276 -2.7742 -0.0612 -0.0695

JOB |

Energies

Energy Value Units
SCF Done: -524.062446409 Eh
Zero-point correction 0.317426 Eh
Thermal correction to Energy 0.334228 Eh
Thermal correction to Enthalpy 0.335172 Eh
Thermal correction to Gibbs Free Energy 0.270900 Eh
Sum of electronic and zero-point Energies -523.745020 Eh
Sum of electronic and thermal Energies -523.728219 Eh
Sum of electronic and thermal Enthalpies -523.727274 Eh
Sum of electronic and thermal Free Energies -523.791546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2647 -0.0225 -0.0003 0.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9805 -81.4784 -74.9271 2.7758 0.0264 -0.0299

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