GENERAL INFO

Title: 000157518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -520.731998749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.8383 -0.9061 1.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5460 -68.0329 -66.6570 -0.2353 18.3286 -1.8163

JOB |

Energies

Energy Value Units
SCF Done: -520.731988276 Eh
Zero-point correction 0.266918 Eh
Thermal correction to Energy 0.281758 Eh
Thermal correction to Enthalpy 0.282703 Eh
Thermal correction to Gibbs Free Energy 0.223352 Eh
Sum of electronic and zero-point Energies -520.465070 Eh
Sum of electronic and thermal Energies -520.450230 Eh
Sum of electronic and thermal Enthalpies -520.449286 Eh
Sum of electronic and thermal Free Energies -520.508636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.8174 -0.9249 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2926 -67.9605 -67.0156 -0.6634 18.5898 -1.8581

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