GENERAL INFO

Title: 000245049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148745
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: -406.344653431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2982 1.2231 0.9519 2.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0593 -55.1898 -57.8021 1.9346 4.3111 1.6481

JOB |

Energies

Energy Value Units
SCF Done: -406.344626239 Eh
Zero-point correction 0.233594 Eh
Thermal correction to Energy 0.246119 Eh
Thermal correction to Enthalpy 0.247063 Eh
Thermal correction to Gibbs Free Energy 0.191876 Eh
Sum of electronic and zero-point Energies -406.111033 Eh
Sum of electronic and thermal Energies -406.098507 Eh
Sum of electronic and thermal Enthalpies -406.097563 Eh
Sum of electronic and thermal Free Energies -406.152751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8123 1.6652 -1.2766 2.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6980 -58.7982 -56.4466 -5.1162 4.9780 -0.2392

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