GENERAL INFO

Title: 000012212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -405.128165027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9621 0.6166 -0.3005 1.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4651 -55.5366 -57.5691 2.1074 -0.6768 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -405.128104537 Eh
Zero-point correction 0.209643 Eh
Thermal correction to Energy 0.221593 Eh
Thermal correction to Enthalpy 0.222537 Eh
Thermal correction to Gibbs Free Energy 0.170927 Eh
Sum of electronic and zero-point Energies -404.918461 Eh
Sum of electronic and thermal Energies -404.906512 Eh
Sum of electronic and thermal Enthalpies -404.905568 Eh
Sum of electronic and thermal Free Energies -404.957177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9763 0.6329 0.2055 1.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4252 -55.6954 -57.5066 -2.1417 -0.3959 -0.2988

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