GENERAL INFO

Title: 000081497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49916
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: -444.408127883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0249 0.6197 -2.1158 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8091 -62.2566 -61.9450 4.1141 -3.0205 1.0616

JOB |

Energies

Energy Value Units
SCF Done: -444.408146624 Eh
Zero-point correction 0.243334 Eh
Thermal correction to Energy 0.254443 Eh
Thermal correction to Enthalpy 0.255387 Eh
Thermal correction to Gibbs Free Energy 0.206224 Eh
Sum of electronic and zero-point Energies -444.164813 Eh
Sum of electronic and thermal Energies -444.153703 Eh
Sum of electronic and thermal Enthalpies -444.152759 Eh
Sum of electronic and thermal Free Energies -444.201923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0083 -0.6114 2.1341 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4245 -62.3367 -62.1203 -4.1820 3.0459 1.1432

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