GENERAL INFO

Title: 000081812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52716
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: -406.340945682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3487 0.1525 0.6679 0.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3291 -56.4896 -57.9433 0.6365 3.7702 -1.1274

JOB |

Energies

Energy Value Units
SCF Done: -406.340982140 Eh
Zero-point correction 0.233572 Eh
Thermal correction to Energy 0.245887 Eh
Thermal correction to Enthalpy 0.246831 Eh
Thermal correction to Gibbs Free Energy 0.194396 Eh
Sum of electronic and zero-point Energies -406.107410 Eh
Sum of electronic and thermal Energies -406.095095 Eh
Sum of electronic and thermal Enthalpies -406.094151 Eh
Sum of electronic and thermal Free Energies -406.146586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3553 0.1162 0.6715 0.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2701 -56.3308 -58.1175 0.3880 3.7802 -0.9383

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