GENERAL INFO

Title: 000090223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 2
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: -480.319633684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5323 1.3987 -1.2684 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3295 -67.2453 -61.4935 1.8453 2.2352 -0.1923

JOB |

Energies

Energy Value Units
SCF Done: -480.319628658 Eh
Zero-point correction 0.215589 Eh
Thermal correction to Energy 0.228540 Eh
Thermal correction to Enthalpy 0.229484 Eh
Thermal correction to Gibbs Free Energy 0.174019 Eh
Sum of electronic and zero-point Energies -480.104040 Eh
Sum of electronic and thermal Energies -480.091089 Eh
Sum of electronic and thermal Enthalpies -480.090144 Eh
Sum of electronic and thermal Free Energies -480.145609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5295 -1.5882 1.0227 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2546 -67.0550 -61.6927 -1.4154 -2.3670 -1.1838

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