GENERAL INFO

Title: 000066032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39713
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: -444.402105630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9374 0.7076 0.3807 2.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6837 -61.8654 -61.2205 2.8950 5.5292 -0.8993

JOB |

Energies

Energy Value Units
SCF Done: -444.402108422 Eh
Zero-point correction 0.243010 Eh
Thermal correction to Energy 0.254113 Eh
Thermal correction to Enthalpy 0.255057 Eh
Thermal correction to Gibbs Free Energy 0.205592 Eh
Sum of electronic and zero-point Energies -444.159098 Eh
Sum of electronic and thermal Energies -444.147996 Eh
Sum of electronic and thermal Enthalpies -444.147052 Eh
Sum of electronic and thermal Free Energies -444.196517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9149 -0.7427 -0.4249 2.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1315 -61.9603 -61.4390 -3.0325 -5.7605 -1.0783

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