GENERAL INFO

Title: 000034256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.777880097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3355 2.3836 1.5656 7.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4513 -54.5421 -58.2855 0.7459 -2.6328 -1.6638

JOB |

Energies

Energy Value Units
SCF Done: -444.777835833 Eh
Zero-point correction 0.252450 Eh
Thermal correction to Energy 0.265446 Eh
Thermal correction to Enthalpy 0.266390 Eh
Thermal correction to Gibbs Free Energy 0.212786 Eh
Sum of electronic and zero-point Energies -444.525385 Eh
Sum of electronic and thermal Energies -444.512390 Eh
Sum of electronic and thermal Enthalpies -444.511446 Eh
Sum of electronic and thermal Free Energies -444.565049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0897 3.2111 -0.1447 7.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7246 -58.4407 -54.3952 0.0286 0.4688 0.4204

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