GENERAL INFO

Title: 000018649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 1
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: -444.403346920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6391 0.2548 -0.3533 0.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7130 -62.1475 -64.3002 0.9279 -1.1378 1.4691

JOB |

Energies

Energy Value Units
SCF Done: -444.403311983 Eh
Zero-point correction 0.242514 Eh
Thermal correction to Energy 0.253654 Eh
Thermal correction to Enthalpy 0.254598 Eh
Thermal correction to Gibbs Free Energy 0.205187 Eh
Sum of electronic and zero-point Energies -444.160798 Eh
Sum of electronic and thermal Energies -444.149658 Eh
Sum of electronic and thermal Enthalpies -444.148714 Eh
Sum of electronic and thermal Free Energies -444.198125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5778 -0.5139 -0.0031 0.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2033 -64.6961 -61.4248 -2.2770 0.0002 0.0150

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