GENERAL INFO

Title: 000203120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120908
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: -405.204330950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 -0.2852 3.7896 3.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3824 -53.2692 -58.4733 0.9654 3.1570 6.4838

JOB |

Energies

Energy Value Units
SCF Done: -405.204335301 Eh
Zero-point correction 0.212378 Eh
Thermal correction to Energy 0.223955 Eh
Thermal correction to Enthalpy 0.224899 Eh
Thermal correction to Gibbs Free Energy 0.174611 Eh
Sum of electronic and zero-point Energies -404.991957 Eh
Sum of electronic and thermal Energies -404.980380 Eh
Sum of electronic and thermal Enthalpies -404.979436 Eh
Sum of electronic and thermal Free Energies -405.029724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1242 -0.1757 -3.7951 3.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2970 -52.9144 -59.0815 -1.1479 3.1922 -6.3713

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