GENERAL INFO

Title: 000245048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148742
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: -406.348840327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3673 -0.9196 1.0450 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6617 -59.7330 -54.2635 -0.8922 6.3917 1.5328

JOB |

Energies

Energy Value Units
SCF Done: -406.348751881 Eh
Zero-point correction 0.233740 Eh
Thermal correction to Energy 0.246114 Eh
Thermal correction to Enthalpy 0.247058 Eh
Thermal correction to Gibbs Free Energy 0.194730 Eh
Sum of electronic and zero-point Energies -406.115011 Eh
Sum of electronic and thermal Energies -406.102638 Eh
Sum of electronic and thermal Enthalpies -406.101694 Eh
Sum of electronic and thermal Free Energies -406.154022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4433 0.8971 -0.9584 1.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0307 -59.7173 -53.6274 0.6455 -5.8057 0.8107

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