GENERAL INFO

Title: 000039980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.714029424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7789 1.8560 -0.6764 9.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2397 -62.9048 -59.5603 -3.5314 0.2163 -0.2630

JOB |

Energies

Energy Value Units
SCF Done: -518.714030039 Eh
Zero-point correction 0.234083 Eh
Thermal correction to Energy 0.247837 Eh
Thermal correction to Enthalpy 0.248781 Eh
Thermal correction to Gibbs Free Energy 0.192920 Eh
Sum of electronic and zero-point Energies -518.479947 Eh
Sum of electronic and thermal Energies -518.466193 Eh
Sum of electronic and thermal Enthalpies -518.465249 Eh
Sum of electronic and thermal Free Energies -518.521110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4493 -1.8177 0.4312 9.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.5792 -62.9174 -59.6137 3.8052 -0.6255 -0.2806

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