GENERAL INFO

Title: 000022687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17984
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: -405.184011240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7144 3.7265 0.7006 4.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8741 -66.1071 -56.3407 -7.0945 0.3750 -2.0980

JOB |

Energies

Energy Value Units
SCF Done: -405.184004564 Eh
Zero-point correction 0.212075 Eh
Thermal correction to Energy 0.223619 Eh
Thermal correction to Enthalpy 0.224563 Eh
Thermal correction to Gibbs Free Energy 0.173604 Eh
Sum of electronic and zero-point Energies -404.971930 Eh
Sum of electronic and thermal Energies -404.960386 Eh
Sum of electronic and thermal Enthalpies -404.959441 Eh
Sum of electronic and thermal Free Energies -405.010401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7301 -3.6976 0.7869 4.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9695 -66.4170 -56.4916 -7.3697 -0.1190 2.3967

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