GENERAL INFO

Title: 000071113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46509
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: -444.453393533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4476 0.8466 3.6464 3.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7984 -55.9448 -65.8365 -1.3896 0.0653 6.3705

JOB |

Energies

Energy Value Units
SCF Done: -444.453396994 Eh
Zero-point correction 0.240426 Eh
Thermal correction to Energy 0.253343 Eh
Thermal correction to Enthalpy 0.254287 Eh
Thermal correction to Gibbs Free Energy 0.200360 Eh
Sum of electronic and zero-point Energies -444.212971 Eh
Sum of electronic and thermal Energies -444.200054 Eh
Sum of electronic and thermal Enthalpies -444.199110 Eh
Sum of electronic and thermal Free Energies -444.253037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4321 0.9776 -3.6154 3.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8257 -55.4128 -66.3538 1.3304 0.2128 -6.1456

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