GENERAL INFO

Title: 000295978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186603
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: -406.335103299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1168 1.7869 1.5689 2.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8663 -57.5542 -60.3882 -8.3173 -1.6313 -1.0384

JOB |

Energies

Energy Value Units
SCF Done: -406.335104188 Eh
Zero-point correction 0.233548 Eh
Thermal correction to Energy 0.245862 Eh
Thermal correction to Enthalpy 0.246807 Eh
Thermal correction to Gibbs Free Energy 0.194406 Eh
Sum of electronic and zero-point Energies -406.101556 Eh
Sum of electronic and thermal Energies -406.089242 Eh
Sum of electronic and thermal Enthalpies -406.088298 Eh
Sum of electronic and thermal Free Energies -406.140698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1031 -1.7996 1.5553 2.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5914 -57.8823 -60.4248 -8.2199 1.6347 1.0339

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