GENERAL INFO

Title: 000058722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -405.495792326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5171 -1.7481 -1.4513 2.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1636 -45.9262 -49.5013 -0.3407 -0.1705 -2.4469

JOB |

Energies

Energy Value Units
SCF Done: -405.495713085 Eh
Zero-point correction 0.226853 Eh
Thermal correction to Energy 0.237181 Eh
Thermal correction to Enthalpy 0.238125 Eh
Thermal correction to Gibbs Free Energy 0.191711 Eh
Sum of electronic and zero-point Energies -405.268860 Eh
Sum of electronic and thermal Energies -405.258532 Eh
Sum of electronic and thermal Enthalpies -405.257588 Eh
Sum of electronic and thermal Free Energies -405.304002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 -1.6092 1.5409 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1423 -45.6048 -49.8430 0.7232 -0.4790 2.1851

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