GENERAL INFO

Title: 000249534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2
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: -598.072638202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4940 3.0729 -0.0777 3.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1935 -91.4099 -78.4296 -8.3133 0.4887 -1.7800

JOB |

Energies

Energy Value Units
SCF Done: -598.072619764 Eh
Zero-point correction 0.299422 Eh
Thermal correction to Energy 0.316356 Eh
Thermal correction to Enthalpy 0.317300 Eh
Thermal correction to Gibbs Free Energy 0.252419 Eh
Sum of electronic and zero-point Energies -597.773198 Eh
Sum of electronic and thermal Energies -597.756264 Eh
Sum of electronic and thermal Enthalpies -597.755320 Eh
Sum of electronic and thermal Free Energies -597.820200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3236 2.1996 -1.2015 3.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8316 -84.3618 -78.6761 -9.7424 4.8915 1.5937

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