GENERAL INFO

Title: 000236593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.405809067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6841 -1.6930 -4.2598 4.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1041 -70.0966 -62.8547 2.8062 10.1491 1.0682

JOB |

Energies

Energy Value Units
SCF Done: -518.405782912 Eh
Zero-point correction 0.225481 Eh
Thermal correction to Energy 0.236676 Eh
Thermal correction to Enthalpy 0.237620 Eh
Thermal correction to Gibbs Free Energy 0.188568 Eh
Sum of electronic and zero-point Energies -518.180302 Eh
Sum of electronic and thermal Energies -518.169107 Eh
Sum of electronic and thermal Enthalpies -518.168162 Eh
Sum of electronic and thermal Free Energies -518.217215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6882 -1.9565 4.1447 4.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2090 -70.0573 -62.8525 -3.3872 9.9650 -1.3096

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