GENERAL INFO

Title: 000218531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.950169061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7949 -3.7791 -0.5545 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2232 -82.7427 -76.1332 10.9741 0.4276 0.2244

JOB |

Energies

Energy Value Units
SCF Done: -522.950157389 Eh
Zero-point correction 0.295754 Eh
Thermal correction to Energy 0.311620 Eh
Thermal correction to Enthalpy 0.312564 Eh
Thermal correction to Gibbs Free Energy 0.250241 Eh
Sum of electronic and zero-point Energies -522.654404 Eh
Sum of electronic and thermal Energies -522.638537 Eh
Sum of electronic and thermal Enthalpies -522.637593 Eh
Sum of electronic and thermal Free Energies -522.699916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8363 3.7573 0.6358 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6190 -82.8190 -76.1725 -11.3758 -0.6919 -0.1450

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