GENERAL INFO

Title: 000278542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.657370806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9374 1.4911 0.1281 1.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9580 -78.4044 -65.9464 -4.6909 1.0621 -2.6834

JOB |

Energies

Energy Value Units
SCF Done: -483.657371862 Eh
Zero-point correction 0.270380 Eh
Thermal correction to Energy 0.283056 Eh
Thermal correction to Enthalpy 0.284000 Eh
Thermal correction to Gibbs Free Energy 0.231784 Eh
Sum of electronic and zero-point Energies -483.386992 Eh
Sum of electronic and thermal Energies -483.374316 Eh
Sum of electronic and thermal Enthalpies -483.373372 Eh
Sum of electronic and thermal Free Energies -483.425588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9349 -1.4935 -0.1177 1.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1070 -78.2904 -65.9124 4.6402 -1.0955 -2.6232

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