GENERAL INFO

Title: 000137866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 O 3
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: -635.069482563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0097 3.4428 3.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3482 -78.2631 -81.5091 -0.0492 -0.0088 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -635.069460225 Eh
Zero-point correction 0.296607 Eh
Thermal correction to Energy 0.314281 Eh
Thermal correction to Enthalpy 0.315225 Eh
Thermal correction to Gibbs Free Energy 0.248057 Eh
Sum of electronic and zero-point Energies -634.772853 Eh
Sum of electronic and thermal Energies -634.755179 Eh
Sum of electronic and thermal Enthalpies -634.754235 Eh
Sum of electronic and thermal Free Energies -634.821403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.0029 -3.4427 3.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2394 -78.3717 -81.0702 0.0008 -0.0146 0.0094

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