GENERAL INFO

Title: 000241596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146378
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: -406.350195755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4710 -1.0052 0.4527 1.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0127 -60.3005 -58.5536 7.2369 -0.7604 -2.4230

JOB |

Energies

Energy Value Units
SCF Done: -406.350166202 Eh
Zero-point correction 0.233738 Eh
Thermal correction to Energy 0.245949 Eh
Thermal correction to Enthalpy 0.246893 Eh
Thermal correction to Gibbs Free Energy 0.195666 Eh
Sum of electronic and zero-point Energies -406.116428 Eh
Sum of electronic and thermal Energies -406.104217 Eh
Sum of electronic and thermal Enthalpies -406.103273 Eh
Sum of electronic and thermal Free Energies -406.154500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 1.0810 0.3513 1.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5020 -60.5306 -58.8338 7.2198 0.3657 2.6907

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