GENERAL INFO

Title: 000223421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.343011630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1690 -1.1670 3.0013 5.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6277 -62.3400 -61.4445 -2.5509 1.6215 0.5805

JOB |

Energies

Energy Value Units
SCF Done: -480.343000551 Eh
Zero-point correction 0.215320 Eh
Thermal correction to Energy 0.227150 Eh
Thermal correction to Enthalpy 0.228094 Eh
Thermal correction to Gibbs Free Energy 0.177389 Eh
Sum of electronic and zero-point Energies -480.127680 Eh
Sum of electronic and thermal Energies -480.115851 Eh
Sum of electronic and thermal Enthalpies -480.114906 Eh
Sum of electronic and thermal Free Energies -480.165612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0716 1.1748 -3.1285 5.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2434 -62.9065 -61.7888 3.4488 -2.0547 1.1205

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