GENERAL INFO

Title: 000079133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51619
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: -444.416348359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9064 -1.2513 0.4279 1.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4436 -60.1380 -65.1613 -2.4495 3.3489 2.9962

JOB |

Energies

Energy Value Units
SCF Done: -444.416352294 Eh
Zero-point correction 0.241557 Eh
Thermal correction to Energy 0.252772 Eh
Thermal correction to Enthalpy 0.253716 Eh
Thermal correction to Gibbs Free Energy 0.205344 Eh
Sum of electronic and zero-point Energies -444.174795 Eh
Sum of electronic and thermal Energies -444.163581 Eh
Sum of electronic and thermal Enthalpies -444.162636 Eh
Sum of electronic and thermal Free Energies -444.211008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8984 -1.2410 -0.4723 1.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3364 -59.9985 -65.3476 2.3171 3.3779 -2.8099

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