GENERAL INFO

Title: 000235642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.354024256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2409 0.2918 0.9067 1.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3092 -56.6695 -61.1515 -1.5562 -7.1661 2.4373

JOB |

Energies

Energy Value Units
SCF Done: -406.353991801 Eh
Zero-point correction 0.233410 Eh
Thermal correction to Energy 0.245780 Eh
Thermal correction to Enthalpy 0.246724 Eh
Thermal correction to Gibbs Free Energy 0.195050 Eh
Sum of electronic and zero-point Energies -406.120582 Eh
Sum of electronic and thermal Energies -406.108212 Eh
Sum of electronic and thermal Enthalpies -406.107268 Eh
Sum of electronic and thermal Free Energies -406.158942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2474 0.3355 0.8820 1.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3936 -56.2909 -61.3894 -1.9367 -6.9959 2.2457

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