GENERAL INFO

Title: 000085461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -406.345536551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2899 2.0749 -1.0411 2.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7571 -58.7779 -57.6338 -2.8241 5.4577 2.2047

JOB |

Energies

Energy Value Units
SCF Done: -406.345525560 Eh
Zero-point correction 0.234310 Eh
Thermal correction to Energy 0.246880 Eh
Thermal correction to Enthalpy 0.247824 Eh
Thermal correction to Gibbs Free Energy 0.194391 Eh
Sum of electronic and zero-point Energies -406.111216 Eh
Sum of electronic and thermal Energies -406.098646 Eh
Sum of electronic and thermal Enthalpies -406.097701 Eh
Sum of electronic and thermal Free Energies -406.151135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 2.0060 1.1636 2.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6409 -58.5954 -58.0436 2.4208 5.5332 -2.3576

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