GENERAL INFO

Title: 000081628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52846
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: -444.379969925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9337 -0.5815 0.2110 1.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3742 -61.0780 -64.6645 1.6175 0.1095 -0.6245

JOB |

Energies

Energy Value Units
SCF Done: -444.379972491 Eh
Zero-point correction 0.237742 Eh
Thermal correction to Energy 0.251154 Eh
Thermal correction to Enthalpy 0.252098 Eh
Thermal correction to Gibbs Free Energy 0.196200 Eh
Sum of electronic and zero-point Energies -444.142231 Eh
Sum of electronic and thermal Energies -444.128819 Eh
Sum of electronic and thermal Enthalpies -444.127874 Eh
Sum of electronic and thermal Free Energies -444.183772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9367 0.5380 0.2963 1.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4611 -62.4457 -63.3228 -0.9757 -1.2416 1.8212

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